{"id":"https://openalex.org/W7220439292","doi":"https://doi.org/10.26434/chemrxiv.15009342/v3","title":"Assessing the state of the art in ADMET prediction: Lessons from the OpenADMET-ExpansionRx community blind challenge","display_name":"Assessing the state of the art in ADMET prediction: Lessons from the OpenADMET-ExpansionRx community blind challenge","publication_year":2026,"publication_date":"2026-10-05","ids":{"openalex":"https://openalex.org/W7220439292","doi":"https://doi.org/10.26434/chemrxiv.15009342/v3"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009342/v3","doi":"https://doi.org/10.26434/chemrxiv.15009342/v3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009342/v3","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009342/v3","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009342/v3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088256623","display_name":"Maria A. Castellanos","orcid":"https://orcid.org/0000-0002-9677-9615","observed_orcids":["https://orcid.org/0000-0002-9677-9615"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Maria A. Castellanos","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0000-0002-9677-9615","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039705195","display_name":"Hugo MacDermott-Opeskin","orcid":"https://orcid.org/0000-0002-7393-7457","observed_orcids":["https://orcid.org/0000-0002-7393-7457"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hugo MacDermott-Opeskin","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0000-0002-7393-7457","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054246611","display_name":"Jon Ainsley","orcid":"https://orcid.org/0000-0002-3008-3543","observed_orcids":["https://orcid.org/0000-0002-3008-3543"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jon Ainsley","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048201179","display_name":"Jonathan A. Swain","orcid":"https://orcid.org/0000-0003-4457-1481","observed_orcids":["https://orcid.org/0000-0003-4457-1481"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jonathan A. Swain","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0000-0003-4457-1481","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085367465","display_name":"Sean Colby","orcid":"https://orcid.org/0000-0002-3193-8267","observed_orcids":["https://orcid.org/0000-0002-3193-8267"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sean Colby","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0000-0002-3193-8267","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017215305","display_name":"Dave West","orcid":"https://orcid.org/0009-0008-0330-3417","observed_orcids":["https://orcid.org/0009-0008-0330-3417"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Devany West","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0009-0008-0330-3417","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048205675","display_name":"Georgia Channing","orcid":"https://orcid.org/0009-0001-6354-7527","observed_orcids":["https://orcid.org/0009-0001-6354-7527"]},"institutions":[{"id":"https://openalex.org/I4387154989","display_name":"Hugging Face","ror":"https://ror.org/02grspc61","country_code":"US","type":"company","lineage":["https://openalex.org/I4387154989"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Georgia Channing","raw_affiliation_strings":["Hugging Face AI4Science"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hugging Face AI4Science","institution_ids":["https://openalex.org/I4387154989"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152570921","display_name":"Andrew Good","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrew Good","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074280501","display_name":"\u00c9lyse Bourque","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Elyse Bourque","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045394985","display_name":"Lakshminarayana Vogeti","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lakshminarayana Vogeti","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086331947","display_name":"Renato T. Skerlj","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Renato Skerlj","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152515314","display_name":"Tiansheng Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tiansheng Wang","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148021402","display_name":"Mark Ledeboer","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mark Ledeboer","raw_affiliation_strings":["Expansion Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Expansion Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157399540","display_name":"Aziz Abusaleh","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Aziz Abusaleh","raw_affiliation_strings":["University of Toronto"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Toronto","institution_ids":["https://openalex.org/I185261750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090495544","display_name":"David Alencar Araripe","orcid":"https://orcid.org/0000-0002-5104-1959","observed_orcids":["https://orcid.org/0000-0002-5104-1959"]},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"David Alencar Araripe","raw_affiliation_strings":["Department of Medicinal Chemistry, Photopharmacology and Imaging, Groningen Research Institute of Pharmacy (GRIP), Antonius Deusinglaan 1, Groningen, Netherlands, 9713"],"raw_orcid":"https://orcid.org/0000-0002-5104-1959","affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, Photopharmacology and Imaging, Groningen Research Institute of Pharmacy (GRIP), Antonius Deusinglaan 1, Groningen, Netherlands, 9713","institution_ids":["https://openalex.org/I169381384"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022251442","display_name":"Rafa\u0142 Adam Bachorz","orcid":"https://orcid.org/0000-0002-6940-9432","observed_orcids":["https://orcid.org/0000-0002-6940-9432"]},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rafal Bachorz","raw_affiliation_strings":["Simulations Plus, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simulations Plus, Inc","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066226479","display_name":"Amitesh Badkul","orcid":"https://orcid.org/0009-0000-9207-1954","observed_orcids":["https://orcid.org/0009-0000-9207-1954"]},"institutions":[{"id":"https://openalex.org/I121847817","display_name":"The Graduate Center, CUNY","ror":"https://ror.org/00awd9g61","country_code":"US","type":"education","lineage":["https://openalex.org/I121847817"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amitesh Badkul","raw_affiliation_strings":["City University of New York","Graduate Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"City University of New York","institution_ids":["https://openalex.org/I174216632"]},{"raw_affiliation_string":"Graduate Center","institution_ids":["https://openalex.org/I121847817"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075073575","display_name":"Maximilian Beckers","orcid":"https://orcid.org/0000-0001-5988-1322","observed_orcids":["https://orcid.org/0000-0001-5988-1322"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Maximilian Beckers","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152515004","display_name":"J\u00e9r\u00e9my Besnard","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J\u00e9r\u00e9my Besnard","raw_affiliation_strings":["AIDRx Strategy Consulting Ltd"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AIDRx Strategy Consulting Ltd","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000246592","display_name":"Olivier Beyens","orcid":"https://orcid.org/0000-0003-0037-8719","observed_orcids":["https://orcid.org/0000-0003-0037-8719"]},"institutions":[{"id":"https://openalex.org/I4210133126","display_name":"Volgograd Institute of Business","ror":"https://ror.org/0342jc255","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210133126"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Olivier Beyens","raw_affiliation_strings":["VIB Discovery Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"VIB Discovery Sciences","institution_ids":["https://openalex.org/I4210133126"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108191780","display_name":"Benjamin Birnbaum","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Benjamin Birnbaum","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002330965","display_name":"Maicol Bissaro","orcid":"https://orcid.org/0000-0002-4472-5682","observed_orcids":["https://orcid.org/0000-0002-4472-5682"]},"institutions":[{"id":"https://openalex.org/I4210142740","display_name":"Aptuit (Italy)","ror":"https://ror.org/04xfypm71","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210142740"]},{"id":"https://openalex.org/I96690311","display_name":"Evotec (United States)","ror":"https://ror.org/01j538c21","country_code":"US","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I96690311"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Maicol Bissaro","raw_affiliation_strings":["Aptuit (Verona) Srl, an Evotec Company"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Aptuit (Verona) Srl, an Evotec Company","institution_ids":["https://openalex.org/I4210142740","https://openalex.org/I96690311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062469615","display_name":"Hugo J. Boh\u00f3rquez","orcid":"https://orcid.org/0000-0001-6130-4233","observed_orcids":["https://orcid.org/0000-0001-6130-4233"]},"institutions":[{"id":"https://openalex.org/I112260969","display_name":"Ontario Institute for Cancer Research","ror":"https://ror.org/043q8yx54","country_code":"CA","type":"nonprofit","lineage":["https://openalex.org/I112260969"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Hugo J. Boh\u00f3rquez","raw_affiliation_strings":["Ontario Institute of Cancer Research/QuAccel"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ontario Institute of Cancer Research/QuAccel","institution_ids":["https://openalex.org/I112260969"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031395316","display_name":"Davide Boldini","orcid":"https://orcid.org/0000-0002-4109-3528","observed_orcids":["https://orcid.org/0000-0002-4109-3528"]},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck KGaA, Darmstadt (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]},{"id":"https://openalex.org/I4405266695","display_name":"Merck Healthcare KGaA, Darmstadt (Germany)","ror":"https://ror.org/04vpzfb52","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964","https://openalex.org/I4405266695"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Davide Boldini","raw_affiliation_strings":["Department of Medicinal Chemistry and Drug Design, Merck Healthcare KGaA, Frankfurter Str. 250, Darmstadt, Germany, 64293"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry and Drug Design, Merck Healthcare KGaA, Frankfurter Str. 250, Darmstadt, Germany, 64293","institution_ids":["https://openalex.org/I164928964","https://openalex.org/I4405266695"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516458","display_name":"Laetitia Breuil","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Laetitia Breuil","raw_affiliation_strings":["Evotec (France) SAS"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Evotec (France) SAS","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058636321","display_name":"Jackson W. Burns","orcid":"https://orcid.org/0000-0002-0657-9426","observed_orcids":["https://orcid.org/0000-0002-0657-9426"]},"institutions":[{"id":"https://openalex.org/I63966007","display_name":"Massachusetts Institute of Technology","ror":"https://ror.org/042nb2s44","country_code":"US","type":"education","lineage":["https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jackson W Burns","raw_affiliation_strings":["Department of Chemical Engineering","Massachusetts Institute of Technology"],"raw_orcid":"https://orcid.org/0000-0002-0657-9426","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Massachusetts Institute of Technology","institution_ids":["https://openalex.org/I63966007"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037219221","display_name":"Lianjin Cai","orcid":"https://orcid.org/0000-0001-5354-4050","observed_orcids":["https://orcid.org/0000-0001-5354-4050"]},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lianjin Cai","raw_affiliation_strings":["School of Pharmacy","University of Pittsburgh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Pittsburgh","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015624633","display_name":"Ruel Cedeno","orcid":"https://orcid.org/0000-0001-9948-3943","observed_orcids":["https://orcid.org/0000-0001-9948-3943"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ruel Cedeno","raw_affiliation_strings":["Novalix"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novalix","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152575743","display_name":"Joanna Ceklarz","orcid":"https://orcid.org/0009-0005-5027-168X","observed_orcids":["https://orcid.org/0009-0005-5027-168X"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Joanna Ceklarz","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":"https://orcid.org/0009-0005-5027-168X","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049878208","display_name":"Xin Chen","orcid":"https://orcid.org/0000-0002-5227-1334","observed_orcids":["https://orcid.org/0000-0002-5227-1334"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xin Chen","raw_affiliation_strings":["QuantaBricks LLC, 211 Warren Street, Newark, NJ"],"raw_orcid":"https://orcid.org/0000-0002-5227-1334","affiliations":[{"raw_affiliation_string":"QuantaBricks LLC, 211 Warren Street, Newark, NJ","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083026456","display_name":"Alan C. Cheng","orcid":"https://orcid.org/0000-0003-3645-172X","observed_orcids":["https://orcid.org/0000-0003-3645-172X"]},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alan C. Cheng","raw_affiliation_strings":["Merck & Co., Inc"],"raw_orcid":"https://orcid.org/0000-0003-3645-172X","affiliations":[{"raw_affiliation_string":"Merck & Co., Inc","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152540406","display_name":"Vishnu Vardhan Chundu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vishnu Vardhan Chundu","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065577251","display_name":"Vladimir Chupakhin","orcid":"https://orcid.org/0000-0003-1097-8603","observed_orcids":["https://orcid.org/0000-0003-1097-8603"]},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vladimir Chupakhin","raw_affiliation_strings":["Simulations Plus, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simulations Plus, Inc","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037578914","display_name":"Thomas Coudrat","orcid":"https://orcid.org/0000-0001-9197-1889","observed_orcids":["https://orcid.org/0000-0001-9197-1889"]},"institutions":[{"id":"https://openalex.org/I1292875679","display_name":"Commonwealth Scientific and Industrial Research Organisation","ror":"https://ror.org/03qn8fb07","country_code":"AU","type":"government","lineage":["https://openalex.org/I1292875679","https://openalex.org/I2801453606","https://openalex.org/I4387156119"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Thomas Coudrat","raw_affiliation_strings":["Commonwealth Scientific and Industrial Research Organisation (CSIRO"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Commonwealth Scientific and Industrial Research Organisation (CSIRO","institution_ids":["https://openalex.org/I1292875679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054758673","display_name":"Simon Crouzet","orcid":"https://orcid.org/0000-0002-5012-4621","observed_orcids":["https://orcid.org/0000-0002-5012-4621"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Simon Crouzet","raw_affiliation_strings":["\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019399144","display_name":"Daniel Crusius","orcid":"https://orcid.org/0000-0002-1305-9517","observed_orcids":["https://orcid.org/0000-0002-1305-9517"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Crusius","raw_affiliation_strings":["deepmirror"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"deepmirror","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005679932","display_name":"Wim Dehaen","orcid":"https://orcid.org/0000-0001-6979-5508","observed_orcids":["https://orcid.org/0000-0001-6979-5508"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Wim Dehaen","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":"https://orcid.org/0000-0001-6979-5508","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119153006","display_name":"Bryce Eakin","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Bryce Eakin","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133167422","display_name":"Valeriia Fil","orcid":"https://orcid.org/0009-0009-5834-2496","observed_orcids":["https://orcid.org/0009-0009-5834-2496"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Valeriia Fil","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":"https://orcid.org/0009-0009-5834-2496","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024454120","display_name":"Robert Fraczkiewicz","orcid":"https://orcid.org/0000-0003-1737-6787","observed_orcids":["https://orcid.org/0000-0003-1737-6787"]},"institutions":[{"id":"https://openalex.org/I867333293","display_name":"Simulations Plus (United States)","ror":"https://ror.org/02p0yhm49","country_code":"US","type":"company","lineage":["https://openalex.org/I867333293"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert Fraczkiewicz","raw_affiliation_strings":["Simulations Plus, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simulations Plus, Inc","institution_ids":["https://openalex.org/I867333293"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114457552","display_name":"Elizabeth Hatcher Frush","orcid":"https://orcid.org/0000-0003-3611-132X","observed_orcids":["https://orcid.org/0000-0003-3611-132X"]},"institutions":[{"id":"https://openalex.org/I96690311","display_name":"Evotec (United States)","ror":"https://ror.org/01j538c21","country_code":"US","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I96690311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Elizabeth Hatcher Frush","raw_affiliation_strings":["Evotec (US)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Evotec (US)","institution_ids":["https://openalex.org/I96690311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119153007","display_name":"Jozef F\u00fcl\u00f6p","orcid":"https://orcid.org/0000-0003-2599-7997","observed_orcids":["https://orcid.org/0000-0003-2599-7997"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jozef F\u00fcl\u00f6p","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":"https://orcid.org/0000-0003-2599-7997","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057034579","display_name":"Enrico Gandini","orcid":"https://orcid.org/0000-0002-5020-2685","observed_orcids":["https://orcid.org/0000-0002-5020-2685"]},"institutions":[{"id":"https://openalex.org/I4210142740","display_name":"Aptuit (Italy)","ror":"https://ror.org/04xfypm71","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210142740"]},{"id":"https://openalex.org/I96690311","display_name":"Evotec (United States)","ror":"https://ror.org/01j538c21","country_code":"US","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I96690311"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Enrico Gandini","raw_affiliation_strings":["Aptuit (Verona) Srl, an Evotec Company"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Aptuit (Verona) Srl, an Evotec Company","institution_ids":["https://openalex.org/I4210142740","https://openalex.org/I96690311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083992643","display_name":"David O. Giganti","orcid":"https://orcid.org/0000-0001-5735-5679","observed_orcids":["https://orcid.org/0000-0001-5735-5679"]},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David Giganti","raw_affiliation_strings":["Schr\u00f6dinger, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083286341","display_name":"Anthony Gitter","orcid":"https://orcid.org/0000-0002-5324-9833","observed_orcids":["https://orcid.org/0000-0002-5324-9833"]},"institutions":[{"id":"https://openalex.org/I135310074","display_name":"University of Wisconsin\u2013Madison","ror":"https://ror.org/01y2jtd41","country_code":"US","type":"education","lineage":["https://openalex.org/I135310074"]},{"id":"https://openalex.org/I29680605","display_name":"Morgridge Institute for Research","ror":"https://ror.org/05cb4rb43","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anthony Gitter","raw_affiliation_strings":["Department of Biostatistics and Medical Informatics","University of Wisconsin-Madison & Morgridge Institute for Research"],"raw_orcid":"https://orcid.org/0000-0002-5324-9833","affiliations":[{"raw_affiliation_string":"Department of Biostatistics and Medical Informatics","institution_ids":[]},{"raw_affiliation_string":"University of Wisconsin-Madison & Morgridge Institute for Research","institution_ids":["https://openalex.org/I135310074","https://openalex.org/I29680605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015066422","display_name":"Alec Glisman","orcid":"https://orcid.org/0000-0001-9677-1958","observed_orcids":["https://orcid.org/0000-0001-9677-1958"]},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alec Glisman","raw_affiliation_strings":["Merck & Co., Inc"],"raw_orcid":"https://orcid.org/0000-0001-9677-1958","affiliations":[{"raw_affiliation_string":"Merck & Co., Inc","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023408252","display_name":"Pawe\u0142 Gniewek","orcid":"https://orcid.org/0000-0002-2102-9297","observed_orcids":["https://orcid.org/0000-0002-2102-9297"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Pawel Gniewek","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":"https://orcid.org/0000-0002-2102-9297","affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101650405","display_name":"Francesco Antonio Greco","orcid":"https://orcid.org/0000-0001-9998-0851","observed_orcids":["https://orcid.org/0000-0001-9998-0851"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Francesco Greco","raw_affiliation_strings":["Tes Pharma S.r.l"],"raw_orcid":"https://orcid.org/0000-0001-9998-0851","affiliations":[{"raw_affiliation_string":"Tes Pharma S.r.l","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089765880","display_name":"Ryan D. Greenhalgh","orcid":"https://orcid.org/0000-0002-8712-4510","observed_orcids":["https://orcid.org/0000-0002-8712-4510"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ryan Greenhalgh","raw_affiliation_strings":["deepmirror"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"deepmirror","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092345004","display_name":"Malte Grieswelle","orcid":"https://orcid.org/0000-0002-1489-5752","observed_orcids":["https://orcid.org/0000-0002-1489-5752"]},"institutions":[{"id":"https://openalex.org/I22465464","display_name":"University of M\u00fcnster","ror":"https://ror.org/00pd74e08","country_code":"DE","type":"education","lineage":["https://openalex.org/I22465464"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Malte Grieswelle","raw_affiliation_strings":["Institute of Pharmaceutical and Medicinal Chemistry","University of M\u00fcnster"],"raw_orcid":"https://orcid.org/0000-0002-1489-5752","affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Medicinal Chemistry","institution_ids":[]},{"raw_affiliation_string":"University of M\u00fcnster","institution_ids":["https://openalex.org/I22465464"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152570196","display_name":"Oleg Gromov","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Oleg Gromov","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152570695","display_name":"Sudhir Gupta","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sudhir Gupta","raw_affiliation_strings":["Independent Consultant"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Consultant","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137798635","display_name":"Leonard Francois Haasbroek","orcid":"https://orcid.org/0009-0009-9647-166X","observed_orcids":["https://orcid.org/0009-0009-9647-166X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Leonard F. Haasbroek","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":"https://orcid.org/0009-0009-9647-166X","affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003686751","display_name":"Calum Hand","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405284766","display_name":"apheris AI GmbH (Germany)","ror":"https://ror.org/045y07398","country_code":"DE","type":"company","lineage":["https://openalex.org/I4405284766"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Calum Hand","raw_affiliation_strings":["Apheris"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Apheris","institution_ids":["https://openalex.org/I4405284766"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5154702155","display_name":"Xibing He","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xibing He","raw_affiliation_strings":["School of Pharmacy","University of Pittsburgh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Pittsburgh","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035145266","display_name":"Lee W. Herman","orcid":"https://orcid.org/0000-0002-9664-9191","observed_orcids":["https://orcid.org/0000-0002-9664-9191"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Lee W Herman","raw_affiliation_strings":["Lee Herman Consulting"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lee Herman Consulting","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152573811","display_name":"Dimitrios Iliadis","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210133126","display_name":"Volgograd Institute of Business","ror":"https://ror.org/0342jc255","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210133126"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dimitrios Iliadis","raw_affiliation_strings":["VIB Discovery Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"VIB Discovery Sciences","institution_ids":["https://openalex.org/I4210133126"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516182","display_name":"Abdul Haleem Mohamed Iliiyas","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Abdul Haleem Mohamed Iliiyas","raw_affiliation_strings":["LIFE Pharma FZE"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"LIFE Pharma FZE","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152571047","display_name":"Eachan Johnson","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2801081054","display_name":"The Francis Crick Institute","ror":"https://ror.org/04tnbqb63","country_code":"GB","type":"facility","lineage":["https://openalex.org/I2801081054"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Eachan Johnson","raw_affiliation_strings":["Francis Crick Institute"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Francis Crick Institute","institution_ids":["https://openalex.org/I2801081054"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516448","display_name":"Kalen Josifovski","orcid":"https://orcid.org/0009-0005-8604-856X","observed_orcids":["https://orcid.org/0009-0005-8604-856X"]},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Kalen Josifovski","raw_affiliation_strings":["University College London (UCL"],"raw_orcid":"https://orcid.org/0009-0005-8604-856X","affiliations":[{"raw_affiliation_string":"University College London (UCL","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062672008","display_name":"Shivananda Kandagalla","orcid":"https://orcid.org/0000-0003-4540-3500","observed_orcids":["https://orcid.org/0000-0003-4540-3500"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shivananda Kandagalla","raw_affiliation_strings":["thinkMolecular Technologies Bengaluru"],"raw_orcid":"https://orcid.org/0000-0003-4540-3500","affiliations":[{"raw_affiliation_string":"thinkMolecular Technologies Bengaluru","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5093720861","display_name":"Luk\u00e1\u0161 Kerti","orcid":"https://orcid.org/0009-0009-8557-0427","observed_orcids":["https://orcid.org/0009-0009-8557-0427"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I74788687","display_name":"Comenius University Bratislava","ror":"https://ror.org/0587ef340","country_code":"SK","type":"education","lineage":["https://openalex.org/I74788687"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ","SK"],"is_corresponding":false,"raw_author_name":"Lukas Kerti","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","Comenius University Bratislava","Department of Physical Chemistry of Drugs, Faculty of Pharmacy"],"raw_orcid":"https://orcid.org/0009-0009-8557-0427","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]},{"raw_affiliation_string":"Comenius University Bratislava","institution_ids":["https://openalex.org/I74788687"]},{"raw_affiliation_string":"Department of Physical Chemistry of Drugs, Faculty of Pharmacy","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157547552","display_name":"KNIMEST","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"KNIMEST","raw_affiliation_strings":["Independent Researcher","KNIMEST"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]},{"raw_affiliation_string":"KNIMEST","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031181726","display_name":"Oliver Koch","orcid":"https://orcid.org/0000-0001-9228-217X","observed_orcids":["https://orcid.org/0000-0001-9228-217X"]},"institutions":[{"id":"https://openalex.org/I22465464","display_name":"University of M\u00fcnster","ror":"https://ror.org/00pd74e08","country_code":"DE","type":"education","lineage":["https://openalex.org/I22465464"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Koch","raw_affiliation_strings":["Institute of Pharmaceutical and Medicinal Chemistry","University of M\u00fcnster"],"raw_orcid":"https://orcid.org/0000-0001-9228-217X","affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical and Medicinal Chemistry","institution_ids":[]},{"raw_affiliation_string":"University of M\u00fcnster","institution_ids":["https://openalex.org/I22465464"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152575109","display_name":"Vaishnavi Kodamala","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vaishnavi Kodamala","raw_affiliation_strings":["PozeSCAF Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"PozeSCAF Inc","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067915606","display_name":"St\u00e9phanie Labouille","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210148098","display_name":"Evotec (United Kingdom)","ror":"https://ror.org/04qvy9k41","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I4210148098"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephanie Labouille","raw_affiliation_strings":["Evotec (UK) Ltd"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Evotec (UK) Ltd","institution_ids":["https://openalex.org/I4210148098"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059420065","display_name":"Eelke Bart Lenselink","orcid":"https://orcid.org/0000-0001-5459-2978","observed_orcids":["https://orcid.org/0000-0001-5459-2978"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Eelke Bart Lenselink","raw_affiliation_strings":["Structure Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structure Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516152","display_name":"Shaolong Lin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["MO"],"is_corresponding":false,"raw_author_name":"Shaolong Lin","raw_affiliation_strings":["Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111700917","display_name":"Patrick Maher","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Patrick Maher","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152537409","display_name":"Dmitriy Makarov","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210124914","display_name":"Institute of Solution Chemistry","ror":"https://ror.org/02zp2tc18","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210124914","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dmitriy Makarov","raw_affiliation_strings":["G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210124914"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5125695231","display_name":"Tatiana Malygina","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210142777","display_name":"Helmholtz Institute for Pharmaceutical Research Saarland","ror":"https://ror.org/042dsac10","country_code":"DE","type":"government","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929","https://openalex.org/I4210142777"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tatiana Malygina","raw_affiliation_strings":["Helmholtz Institute for Pharmaceutical Research Saarland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Institute for Pharmaceutical Research Saarland","institution_ids":["https://openalex.org/I4210142777"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014606088","display_name":"James L. McDonagh","orcid":"https://orcid.org/0000-0002-2323-6898","observed_orcids":["https://orcid.org/0000-0002-2323-6898"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"James L. McDonagh","raw_affiliation_strings":["Apconix, Alderley Park, Macclesfield, UK, SK10 4TG"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Apconix, Alderley Park, Macclesfield, UK, SK10 4TG","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035098555","display_name":"Andrew T. McNutt","orcid":"https://orcid.org/0000-0001-6497-6019","observed_orcids":["https://orcid.org/0000-0001-6497-6019"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrew T McNutt","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084367043","display_name":"Janosch Menke","orcid":"https://orcid.org/0009-0004-9055-4484","observed_orcids":["https://orcid.org/0009-0004-9055-4484"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Janosch Menke","raw_affiliation_strings":["deepmirror"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"deepmirror","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050666253","display_name":"Linqing Mo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Linqing Mo","raw_affiliation_strings":["Michigan State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Michigan State University","institution_ids":["https://openalex.org/I87216513"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152576356","display_name":"Son Ngo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1292875679","display_name":"Commonwealth Scientific and Industrial Research Organisation","ror":"https://ror.org/03qn8fb07","country_code":"AU","type":"government","lineage":["https://openalex.org/I1292875679","https://openalex.org/I2801453606","https://openalex.org/I4387156119"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Son Ngo","raw_affiliation_strings":["Commonwealth Scientific and Industrial Research Organisation (CSIRO"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Commonwealth Scientific and Industrial Research Organisation (CSIRO","institution_ids":["https://openalex.org/I1292875679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046482216","display_name":"Ashok Palaniappan","orcid":"https://orcid.org/0000-0003-2841-9527","observed_orcids":["https://orcid.org/0000-0003-2841-9527"]},"institutions":[{"id":"https://openalex.org/I932239252","display_name":"SASTRA University","ror":"https://ror.org/032jk8892","country_code":"IN","type":"education","lineage":["https://openalex.org/I932239252"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ashok Palaniappan","raw_affiliation_strings":["SASTRA University","School of Chemical and Biotechnology"],"raw_orcid":"https://orcid.org/0000-0003-2841-9527","affiliations":[{"raw_affiliation_string":"SASTRA University","institution_ids":["https://openalex.org/I932239252"]},{"raw_affiliation_string":"School of Chemical and Biotechnology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034005739","display_name":"Ferruccio Palazzesi","orcid":"https://orcid.org/0000-0003-1534-4781","observed_orcids":["https://orcid.org/0000-0003-1534-4781"]},"institutions":[{"id":"https://openalex.org/I4210142740","display_name":"Aptuit (Italy)","ror":"https://ror.org/04xfypm71","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210142740"]},{"id":"https://openalex.org/I96690311","display_name":"Evotec (United States)","ror":"https://ror.org/01j538c21","country_code":"US","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I96690311"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Ferruccio Palazzesi","raw_affiliation_strings":["Aptuit (Verona) Srl, an Evotec Company"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Aptuit (Verona) Srl, an Evotec Company","institution_ids":["https://openalex.org/I4210142740","https://openalex.org/I96690311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111494347","display_name":"Csaba Petre","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Csaba Petre","raw_affiliation_strings":["Percept Biosciences, Inc"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Percept Biosciences, Inc","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056837407","display_name":"Long-Hung Dinh Pham","orcid":"https://orcid.org/0000-0003-1434-0375","observed_orcids":["https://orcid.org/0000-0003-1434-0375"]},"institutions":[{"id":"https://openalex.org/I47508984","display_name":"Imperial College London","ror":"https://ror.org/041kmwe10","country_code":"GB","type":"education","lineage":["https://openalex.org/I47508984"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Long-Hung Pham","raw_affiliation_strings":["Imperial College London"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Imperial College London","institution_ids":["https://openalex.org/I47508984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152569883","display_name":"Will R Pitt","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210148098","display_name":"Evotec (United Kingdom)","ror":"https://ror.org/04qvy9k41","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I4210148098"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Will R Pitt","raw_affiliation_strings":["Evotec (UK) Ltd"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Evotec (UK) Ltd","institution_ids":["https://openalex.org/I4210148098"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152574832","display_name":"Gopi Krishna Ponnamudi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gopi Krishna Ponnamudi","raw_affiliation_strings":["Boltzmann Labs"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Boltzmann Labs","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5132574703","display_name":"Suryavedha Pradhan","orcid":"https://orcid.org/0009-0007-1914-9090","observed_orcids":["https://orcid.org/0009-0007-1914-9090"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Suryavedha Pradhan","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":"https://orcid.org/0009-0007-1914-9090","affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010947132","display_name":"Eleonora Proia","orcid":"https://orcid.org/0000-0003-0855-5695","observed_orcids":["https://orcid.org/0000-0003-0855-5695"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Eleonora Proia","raw_affiliation_strings":["Tes Pharma S.r.l"],"raw_orcid":"https://orcid.org/0000-0003-0855-5695","affiliations":[{"raw_affiliation_string":"Tes Pharma S.r.l","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004454639","display_name":"John Proudfoot","orcid":"https://orcid.org/0000-0002-5922-2228","observed_orcids":["https://orcid.org/0000-0002-5922-2228"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"John Proudfoot","raw_affiliation_strings":["Discoverybytes LLC"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discoverybytes LLC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157602681","display_name":"Amith Vikram Rangaraja","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Amith Vikram Rangaraja","raw_affiliation_strings":["Initial Therapeutics"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Initial Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006207235","display_name":"Fabian Rauscher","orcid":"https://orcid.org/0009-0008-7286-1156","observed_orcids":["https://orcid.org/0009-0008-7286-1156"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Fabian Rauscher","raw_affiliation_strings":["Certara Germany GmbH"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Certara Germany GmbH","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011071414","display_name":"Jacob M. Remington","orcid":"https://orcid.org/0000-0002-6429-4058","observed_orcids":["https://orcid.org/0000-0002-6429-4058"]},"institutions":[{"id":"https://openalex.org/I96690311","display_name":"Evotec (United States)","ror":"https://ror.org/01j538c21","country_code":"US","type":"company","lineage":["https://openalex.org/I4210130816","https://openalex.org/I96690311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jacob M Remington","raw_affiliation_strings":["Evotec (US)"],"raw_orcid":"https://orcid.org/0000-0002-6429-4058","affiliations":[{"raw_affiliation_string":"Evotec (US)","institution_ids":["https://openalex.org/I96690311"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Alexander S Rich","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alexander S Rich","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064969733","display_name":"Nicholas Rosa","orcid":"https://orcid.org/0000-0002-6079-8291","observed_orcids":["https://orcid.org/0000-0002-6079-8291"]},"institutions":[{"id":"https://openalex.org/I1292875679","display_name":"Commonwealth Scientific and Industrial Research Organisation","ror":"https://ror.org/03qn8fb07","country_code":"AU","type":"government","lineage":["https://openalex.org/I1292875679","https://openalex.org/I2801453606","https://openalex.org/I4387156119"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Nicholas Rosa","raw_affiliation_strings":["Commonwealth Scientific and Industrial Research Organisation (CSIRO"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Commonwealth Scientific and Industrial Research Organisation (CSIRO","institution_ids":["https://openalex.org/I1292875679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5150164815","display_name":"Tamilazhagan S.","orcid":"https://orcid.org/0009-0001-7164-5880","observed_orcids":["https://orcid.org/0009-0001-7164-5880"]},"institutions":[{"id":"https://openalex.org/I932239252","display_name":"SASTRA University","ror":"https://ror.org/032jk8892","country_code":"IN","type":"education","lineage":["https://openalex.org/I932239252"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Tamilazhagan S","raw_affiliation_strings":["SASTRA University","School of Chemical and Biotechnology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"SASTRA University","institution_ids":["https://openalex.org/I932239252"]},{"raw_affiliation_string":"School of Chemical and Biotechnology","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516910","display_name":"Piyush Sawner","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Piyush Sawner","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130549194","display_name":"Lars L Schaaf","orcid":"https://orcid.org/0000-0002-1935-236X","observed_orcids":["https://orcid.org/0000-0002-1935-236X"]},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Lars L Schaaf","raw_affiliation_strings":["University of Cambridge"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Cambridge","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152538542","display_name":"Femi Segun","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I39555362","display_name":"University of Warwick","ror":"https://ror.org/01a77tt86","country_code":"GB","type":"education","lineage":["https://openalex.org/I39555362"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Femi Segun","raw_affiliation_strings":["Department of Chemistry","University of Warwick"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"University of Warwick","institution_ids":["https://openalex.org/I39555362"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020992397","display_name":"Dolly Sharma","orcid":"https://orcid.org/0000-0002-7887-8708","observed_orcids":["https://orcid.org/0000-0002-7887-8708"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dolly Sharma","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":"https://orcid.org/0000-0002-7887-8708","affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5132592409","display_name":"Harshit Singh","orcid":"https://orcid.org/0009-0005-9105-7559","observed_orcids":["https://orcid.org/0009-0005-9105-7559"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Harshit Singh","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":"https://orcid.org/0009-0005-9105-7559","affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157608652","display_name":"Rajeev Kumar Singh","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rajeev Kumar Singh","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5144279476","display_name":"Ramesh Sistla","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ramesh Sistla","raw_affiliation_strings":["thinkMolecular Technologies Bengaluru"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"thinkMolecular Technologies Bengaluru","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079128702","display_name":"Ryan Snyder","orcid":"https://orcid.org/0009-0009-6703-3652","observed_orcids":["https://orcid.org/0009-0009-6703-3652"]},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ryan Snyder","raw_affiliation_strings":["Institute for Quantitative Biomedicine, and Department of Chemistry and Chemical Biology","Rutgers University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Quantitative Biomedicine, and Department of Chemistry and Chemical Biology","institution_ids":[]},{"raw_affiliation_string":"Rutgers University","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5120092370","display_name":"Thibaud Southiratn","orcid":"https://orcid.org/0009-0007-6024-2043","observed_orcids":["https://orcid.org/0009-0007-6024-2043"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Thibaud Southiratn","raw_affiliation_strings":["Independent Researcher"],"raw_orcid":"https://orcid.org/0009-0007-6024-2043","affiliations":[{"raw_affiliation_string":"Independent Researcher","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001037905","display_name":"Satya Pratik Srivastava","orcid":"https://orcid.org/0009-0009-1803-1095","observed_orcids":["https://orcid.org/0009-0009-1803-1095"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Satya Pratik Srivastava","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152514537","display_name":"Chris Taylor","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Chris Taylor","raw_affiliation_strings":["QC Ware"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"QC Ware","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012","observed_orcids":["https://orcid.org/0000-0002-6855-0012"]},"institutions":[{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Munich","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Igor V Tetko","raw_affiliation_strings":["BIGCHEM GmbH","Helmholtz Munich"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BIGCHEM GmbH","institution_ids":[]},{"raw_affiliation_string":"Helmholtz Munich","institution_ids":["https://openalex.org/I3018134672"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014762980","display_name":"Elisha Gabrielle V. Tiu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405263679","display_name":"Sygnature Discovery (Canada)","ror":"https://ror.org/04s38rg66","country_code":"CA","type":"company","lineage":["https://openalex.org/I4405263679"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Elisha Gabrielle V. Tiu","raw_affiliation_strings":["Sygnature Discovery"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sygnature Discovery","institution_ids":["https://openalex.org/I4405263679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5140108635","display_name":"Srajal Tiwari","orcid":"https://orcid.org/0009-0009-9145-254X","observed_orcids":["https://orcid.org/0009-0009-9145-254X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Srajal Tiwari","raw_affiliation_strings":["Shiv Nadar Institution of Eminence deemed to be University"],"raw_orcid":"https://orcid.org/0009-0009-9145-254X","affiliations":[{"raw_affiliation_string":"Shiv Nadar Institution of Eminence deemed to be University","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157377288","display_name":"Daniel Tse","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Tse","raw_affiliation_strings":["InductiveBio"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"InductiveBio","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152516242","display_name":"Hunzallah Usmani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Hunzallah Usmani","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073790823","display_name":"Jason Y. Wang","orcid":"https://orcid.org/0000-0001-5826-2554","observed_orcids":["https://orcid.org/0000-0001-5826-2554"]},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jason Y. Wang","raw_affiliation_strings":["Merck & Co., Inc"],"raw_orcid":"https://orcid.org/0000-0001-5826-2554","affiliations":[{"raw_affiliation_string":"Merck & Co., Inc","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5157425297","display_name":"Peng Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peng Wang","raw_affiliation_strings":["OpenEye Scientific (Cadence Molecular Sciences)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"OpenEye Scientific (Cadence Molecular Sciences)","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151045331","display_name":"Shihang Wang","orcid":"https://orcid.org/0000-0002-4714-6504","observed_orcids":["https://orcid.org/0000-0002-4714-6504"]},"institutions":[{"id":"https://openalex.org/I49835588","display_name":"Macao Polytechnic University","ror":"https://ror.org/02sf5td35","country_code":"MO","type":"education","lineage":["https://openalex.org/I49835588"]}],"countries":["MO"],"is_corresponding":false,"raw_author_name":"Shihang Wang","raw_affiliation_strings":["Macao Polytechnic University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Macao Polytechnic University","institution_ids":["https://openalex.org/I49835588"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017188403","display_name":"Azmine Toushik Wasi","orcid":"https://orcid.org/0000-0001-9509-5804","observed_orcids":["https://orcid.org/0000-0001-9509-5804"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Azmine Toushik Wasi","raw_affiliation_strings":["Computational Intelligence and Operations Laboratory"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Intelligence and Operations Laboratory","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152513902","display_name":"Brian Wylie","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Brian Wylie","raw_affiliation_strings":["SuperCowPowers LLC"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"SuperCowPowers LLC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066245750","display_name":"Lei Xie","orcid":"https://orcid.org/0000-0001-9051-2111","observed_orcids":["https://orcid.org/0000-0001-9051-2111"]},"institutions":[{"id":"https://openalex.org/I12912129","display_name":"Northeastern University","ror":"https://ror.org/04t5xt781","country_code":"US","type":"education","lineage":["https://openalex.org/I12912129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lei Xie","raw_affiliation_strings":["Northeastern University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Northeastern University","institution_ids":["https://openalex.org/I12912129"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152569565","display_name":"Yuna Yan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yuna Yan","raw_affiliation_strings":["BEYANG Therapeutics Co., Ltd"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BEYANG Therapeutics Co., Ltd","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116572606","display_name":"Massa Zahdeh","orcid":"https://orcid.org/0009-0009-4060-9359","observed_orcids":["https://orcid.org/0009-0009-4060-9359"]},"institutions":[{"id":"https://openalex.org/I21215505","display_name":"Al-Quds University","ror":"https://ror.org/04hym7e04","country_code":"PS","type":"education","lineage":["https://openalex.org/I21215505"]}],"countries":["PS"],"is_corresponding":false,"raw_author_name":"Massa Zahdeh","raw_affiliation_strings":["Al-Quds University","Faculty of Pharmacy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Al-Quds University","institution_ids":["https://openalex.org/I21215505"]},{"raw_affiliation_string":"Faculty of Pharmacy","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100450422","display_name":"Shuo Zhang","orcid":"https://orcid.org/0009-0009-1330-9246","observed_orcids":["https://orcid.org/0009-0009-1330-9246"]},"institutions":[{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]},{"id":"https://openalex.org/I39694355","display_name":"Hunter College","ror":"https://ror.org/00g2xk477","country_code":"US","type":"education","lineage":["https://openalex.org/I39694355"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shuo Zhang","raw_affiliation_strings":["City University of New York","Hunter College"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"City University of New York","institution_ids":["https://openalex.org/I174216632"]},{"raw_affiliation_string":"Hunter College","institution_ids":["https://openalex.org/I39694355"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103253747","display_name":"Di Zhao","orcid":"https://orcid.org/0009-0000-4434-5404","observed_orcids":["https://orcid.org/0009-0000-4434-5404"]},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Donghai Zhao","raw_affiliation_strings":["Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5155919826","display_name":"Mingning (Nancy) Zhu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mingning Zhu","raw_affiliation_strings":["Stanford University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Stanford University","institution_ids":["https://openalex.org/I97018004"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063973687","display_name":"Martin \u0160\u00edcho","orcid":"https://orcid.org/0000-0002-8771-1731","observed_orcids":["https://orcid.org/0000-0002-8771-1731"]},"institutions":[{"id":"https://openalex.org/I4405254664","display_name":"National Infrastructure for Chemical Biology","ror":"https://ror.org/023jyyg30","country_code":"CZ","type":"other","lineage":["https://openalex.org/I202391551","https://openalex.org/I21449261","https://openalex.org/I4210138103","https://openalex.org/I4405254664","https://openalex.org/I70703428","https://openalex.org/I9073902"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Martin \u0160\u00edcho","raw_affiliation_strings":["CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628"],"raw_orcid":"https://orcid.org/0000-0002-8771-1731","affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, Prague, Czechia, 16 628","institution_ids":["https://openalex.org/I4405254664","https://openalex.org/I9073902"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077218712","display_name":"W. Patrick Walters","orcid":"https://orcid.org/0000-0003-2860-7958","observed_orcids":["https://orcid.org/0000-0003-2860-7958"]},"institutions":[{"id":"https://openalex.org/I4400573198","display_name":"Open Molecular Software Foundation","ror":"https://ror.org/02en65a92","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4400573198"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"W. Patrick Walters","raw_affiliation_strings":["Open Molecular Software Foundation"],"raw_orcid":"https://orcid.org/0000-0003-2860-7958","affiliations":[{"raw_affiliation_string":"Open Molecular Software Foundation","institution_ids":["https://openalex.org/I4400573198"]}]}],"institutions":[],"countries_distinct_count":15,"institutions_distinct_count":46,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.9980000257492065},{"id":"https://openalex.org/keywords/message-passing-neural-networks","display_name":"message passing neural networks","score":0.8360000252723694},{"id":"https://openalex.org/keywords/multitasking","display_name":"multitasking","score":0.6710000038146973},{"id":"https://openalex.org/keywords/lead-optimization","display_name":"lead optimization","score":0.6690000295639038},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.6679999828338623},{"id":"https://openalex.org/keywords/hugging-face","display_name":"Hugging Face","score":0.75}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6222000122070312},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5741999745368958},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.5085999965667725},{"id":"https://openalex.org/C105339364","wikidata":"https://www.wikidata.org/wiki/Q2297740","display_name":"Software deployment","level":2,"score":0.48489999771118164},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.414000004529953},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.40709999203681946},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.35850000381469727},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.3474999964237213},{"id":"https://openalex.org/C2776193868","wikidata":"https://www.wikidata.org/wiki/Q5154950","display_name":"Community engagement","level":2,"score":0.3154999911785126},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3149999976158142},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.30550000071525574},{"id":"https://openalex.org/C184356942","wikidata":"https://www.wikidata.org/wiki/Q830382","display_name":"Best practice","level":2,"score":0.29109999537467957},{"id":"https://openalex.org/C197352329","wikidata":"https://www.wikidata.org/wiki/Q1093434","display_name":"Citizen science","level":2,"score":0.27970001101493835},{"id":"https://openalex.org/C2984842247","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep neural networks","level":3,"score":0.2734000086784363},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.257999986410141},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.2574000060558319},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.25699999928474426},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.25209999084472656}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009342/v3","doi":"https://doi.org/10.26434/chemrxiv.15009342/v3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009342/v3","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009342/v3","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15009342/v3","doi":"https://doi.org/10.26434/chemrxiv.15009342/v3","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009342/v3","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009342/v3","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.4043000042438507}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306085","display_name":"U.S. Department of Health and Human Services","ror":"https://ror.org/033jnv181"},{"id":"https://openalex.org/F4320306137","display_name":"Bill and Melinda Gates Foundation","ror":"https://ror.org/0456r8d26"},{"id":"https://openalex.org/F4320332815","display_name":"Advanced Research Projects Agency","ror":"https://ror.org/02caytj08"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220439292.pdf","grobid_xml":"https://content.openalex.org/works/W7220439292.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7213943203","https://openalex.org/W7115186292","https://openalex.org/W7131784838","https://openalex.org/W7116743974","https://openalex.org/W4310709716","https://openalex.org/W7167604711","https://openalex.org/W4223955854","https://openalex.org/W7143614628","https://openalex.org/W4402429489","https://openalex.org/W7170932613"],"abstract_inverted_index":{"Computational":[0],"blind":[1,37,151,170],"challenges":[2,171],"are":[3,182],"essential":[4],"for":[5,87,135,163],"advancing":[6],"drug":[7,63,100,215],"discovery,":[8],"especially":[9],"in":[10,40,62,84,210],"research":[11],"areas":[12],"with":[13,42,49],"limited":[14],"public":[15,189],"data,":[16],"such":[17],"as":[18],"absorption,":[19],"distribution,":[20],"metabolism,":[21],"excretion,":[22],"toxicity":[23],"(ADMET)":[24],"prediction.":[25],"In":[26],"this":[27,73],"paper,":[28],"we":[29],"present":[30],"the":[31,70,79,82,114,118,121,186,202],"results":[32,119],"of":[33,60,81,123,188,204],"our":[34,149],"latest":[35],"community":[36,165,196],"challenge,":[38],"organized":[39],"collaboration":[41],"Expansion":[43],"Therapeutics":[44],"(ExpansionRx).":[45],"Participants":[46],"were":[47],"tasked":[48],"predicting":[50],"nine":[51],"distinct":[52],"ADMET":[53,88,205],"endpoints":[54,137],"routinely":[55],"evaluated":[56],"during":[57],"lead":[58],"optimization":[59],"compounds":[61],"discovery":[64,101],"programs.":[65],"Following":[66],"unprecedented":[67],"engagement":[68,166],"from":[69,97],"global":[71],"community,":[72],"challenge":[74,152],"provided":[75],"valuable":[76],"insights":[77],"into":[78],"state":[80],"art":[83],"machine":[85],"learning":[86],"modeling.":[89],"Evaluating":[90],"submissions":[91],"against":[92],"a":[93,128,155],"realistic,":[94],"challenging":[95],"dataset":[96],"active":[98],"ExpansionRx":[99],"programs":[102],"revealed":[103],"that":[104,194],"message-passing":[105],"neural":[106],"networks":[107],"and":[108,127,141,167,178,213],"chemical":[109],"foundation":[110],"models":[111],"dominated":[112],"among":[113],"top":[115],"performers.":[116],"Furthermore,":[117],"highlighted":[120],"power":[122],"proprietary":[124],"industry":[125],"datasets":[126],"critical":[129],"need":[130],"to":[131,184,200],"optimize":[132],"predictive":[133],"workflows":[134],"different":[136],"independently":[138],"via":[139],"multitasking":[140],"task-affinity":[142],"grouping.":[143],"We":[144,192],"also":[145],"demonstrate":[146],"how":[147],"hosting":[148],"open-source":[150],"infrastructure":[153],"on":[154],"flexible":[156],"platform":[157],"like":[158],"Hugging":[159],"Face":[160],"was":[161],"pivotal":[162],"driving":[164],"visibility.":[168],"Ultimately,":[169],"supported":[172],"by":[173],"robust":[174],"infrastructure,":[175],"widespread":[176],"dissemination,":[177],"rigorous":[179],"post-challenge":[180],"analysis":[181],"fundamental":[183],"maximizing":[185],"utility":[187],"data":[190],"releases.":[191],"anticipate":[193],"these":[195],"benchmarks":[197],"will":[198],"continue":[199],"drive":[201],"advancement":[203],"models,":[206],"enabling":[207],"their":[208],"deployment":[209],"both":[211],"early-":[212],"late-stage":[214],"discovery.":[216]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-10-06T00:00:00"}