{"id":"https://openalex.org/W4403921994","doi":"https://doi.org/10.1021/acs.jcim.4c00309","title":"AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models","display_name":"AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models","publication_year":2024,"publication_date":"2024-10-30","ids":{"openalex":"https://openalex.org/W4403921994","doi":"https://doi.org/10.1021/acs.jcim.4c00309","pmid":"https://pubmed.ncbi.nlm.nih.gov/39475544"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00309","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.4c00309","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089616110","display_name":"Andrius Bernatavicius","orcid":"https://orcid.org/0000-0002-0058-3678"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Andrius Bernatavicius","raw_affiliation_strings":["Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]},{"raw_affiliation_string":"Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063973687","display_name":"Martin \u0160\u00edcho","orcid":"https://orcid.org/0000-0002-8771-1731"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]},{"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","NL"],"is_corresponding":false,"raw_author_name":"Martin \u0160\u00edcho","raw_affiliation_strings":["CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, 166 28 Prague, Czech Republic","Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Department of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technick\u00e1 5, 166 28 Prague, Czech Republic","institution_ids":["https://openalex.org/I9073902"]},{"raw_affiliation_string":"Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063718816","display_name":"Antonius P. A. Janssen","orcid":"https://orcid.org/0000-0003-4203-261X"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Antonius P. A. Janssen","raw_affiliation_strings":["Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0003-4203-261X","affiliations":[{"raw_affiliation_string":"Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]},{"raw_affiliation_string":"Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000516032","display_name":"Alan Kai Hassen","orcid":"https://orcid.org/0000-0001-6639-1508"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Alan Kai Hassen","raw_affiliation_strings":["Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062774048","display_name":"Mike Preu\u00df","orcid":"https://orcid.org/0000-0003-4681-1346"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Mike Preuss","raw_affiliation_strings":["Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088996741","display_name":"Gerard J. P. van Westen","orcid":"https://orcid.org/0000-0003-0717-1817"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Gerard J. P. van Westen","raw_affiliation_strings":["Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0003-0717-1817","affiliations":[{"raw_affiliation_string":"Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, 2333CC Leiden, The Netherlands","institution_ids":["https://openalex.org/I4210133171","https://openalex.org/I121797337"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5088996741"],"corresponding_institution_ids":["https://openalex.org/I121797337","https://openalex.org/I4210133171"],"apc_list":null,"apc_paid":null,"fwci":4.8341,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.9580216,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"64","issue":"21","first_page":"8113","last_page":"8122"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9972000122070312,"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"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9850999712944031,"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/generative-grammar","display_name":"Generative grammar","score":0.6526557207107544},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5887886881828308},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5378837585449219},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.48673534393310547},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4659035801887512},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.45233723521232605},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30359408259391785},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.30258989334106445},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.18261978030204773},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17391619086265564},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14209207892417908}],"concepts":[{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.6526557207107544},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5887886881828308},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5378837585449219},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.48673534393310547},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4659035801887512},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.45233723521232605},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30359408259391785},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.30258989334106445},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.18261978030204773},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17391619086265564},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14209207892417908}],"mesh":[{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.4c00309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00309","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39475544","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39475544","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:11558674","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11558674","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11558674/pdf/ci4c00309.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:scholarlypublications.universiteitleiden.nl:item_4176202","is_oa":true,"landing_page_url":"https://hdl.handle.net/1887/4176202","pdf_url":null,"source":{"id":"https://openalex.org/S4306400850","display_name":"Leiden Repository (Leiden University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I121797337","host_organization_name":"Leiden University","host_organization_lineage":["https://openalex.org/I121797337"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c00309","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00309","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G223242278","display_name":null,"funder_award_id":"956832","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G4459401953","display_name":null,"funder_award_id":"LM2023052","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"},{"id":"https://openalex.org/G5178217691","display_name":null,"funder_award_id":"956832","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G6155010267","display_name":null,"funder_award_id":"LM2023052","funder_id":"https://openalex.org/F4320321005","funder_display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy"},{"id":"https://openalex.org/G7702355247","display_name":null,"funder_award_id":"22-17367O","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321005","display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","ror":"https://ror.org/037n8p820"},{"id":"https://openalex.org/F4320321006","display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","ror":"https://ror.org/01pv73b02"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1515226261","https://openalex.org/W1982131304","https://openalex.org/W1988037271","https://openalex.org/W1992156271","https://openalex.org/W2029335938","https://openalex.org/W2068351024","https://openalex.org/W2096541451","https://openalex.org/W2171844672","https://openalex.org/W2176516200","https://openalex.org/W2396663079","https://openalex.org/W2593632281","https://openalex.org/W2868346444","https://openalex.org/W2897880018","https://openalex.org/W2998571806","https://openalex.org/W3009321976","https://openalex.org/W3012012790","https://openalex.org/W3045928028","https://openalex.org/W3094686696","https://openalex.org/W3119872582","https://openalex.org/W3121082297","https://openalex.org/W3165171933","https://openalex.org/W3177828909","https://openalex.org/W3182055317","https://openalex.org/W3201230437","https://openalex.org/W4205989901","https://openalex.org/W4214717370","https://openalex.org/W4220751635","https://openalex.org/W4221090934","https://openalex.org/W4225868104","https://openalex.org/W4280550952","https://openalex.org/W4282984452","https://openalex.org/W4303431765","https://openalex.org/W4309153596","https://openalex.org/W4313597804","https://openalex.org/W4316467559","https://openalex.org/W4318472429","https://openalex.org/W4327550249","https://openalex.org/W4362736917","https://openalex.org/W4365442601","https://openalex.org/W4375861262","https://openalex.org/W4378071155","https://openalex.org/W4378212112","https://openalex.org/W4379376560","https://openalex.org/W4389696354","https://openalex.org/W4394840172"],"related_works":["https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4380551139","https://openalex.org/W4317695495","https://openalex.org/W4287117424","https://openalex.org/W4387506531","https://openalex.org/W2013003323","https://openalex.org/W2087346071","https://openalex.org/W2967848559","https://openalex.org/W4299831724"],"abstract_inverted_index":{"model":[0],"generates":[1],"diverse,":[2],"potentially":[3],"active":[4,26],"molecules":[5],"for":[6],"a":[7],"wide":[8],"array":[9],"of":[10,28,46,53],"proteins,":[11],"including":[12],"those":[13],"with":[14],"sparse":[15],"ligand":[16],"bioactivity":[17],"data.":[18],"The":[19],"generated":[20],"compounds":[21],"display":[22],"higher":[23],"similarity":[24],"known":[25],"ligands":[27],"held-out":[29],"targets":[30],"and":[31,61],"have":[32],"comparable":[33],"molecular":[34],"docking":[35],"scores":[36],"while":[37],"maintaining":[38],"novelty.":[39],"Additionally,":[40],"we":[41],"demonstrate":[42],"the":[43,51],"important":[44],"role":[45],"data":[47],"augmentation":[48],"in":[49,56],"bolstering":[50],"performance":[52],"generative":[54],"models":[55],"low-data":[57],"regimes.":[58],"Software":[59],"package":[60],"AlphaFold":[62],"protein":[63],"embeddings":[64],"are":[65],"freely":[66],"available":[67],"at":[68],"https://github.com/CDDLeiden/PCMol.":[69]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":10}],"updated_date":"2026-05-04T08:30:34.212998","created_date":"2025-10-10T00:00:00"}
