{"id":"https://openalex.org/W3119658996","doi":"https://doi.org/10.1007/s10822-020-00362-6","title":"Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions","display_name":"Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions","publication_year":2021,"publication_date":"2021-01-04","ids":{"openalex":"https://openalex.org/W3119658996","doi":"https://doi.org/10.1007/s10822-020-00362-6","mag":"3119658996","pmid":"https://pubmed.ncbi.nlm.nih.gov/33394238"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-020-00362-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00362-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7904668","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5032042251","display_name":"Mehtap I\u015f\u0131k","orcid":"https://orcid.org/0000-0002-6789-952X"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]},{"id":"https://openalex.org/I39965400","display_name":"Kettering University","ror":"https://ror.org/03rcspa57","country_code":"US","type":"education","lineage":["https://openalex.org/I39965400"]},{"id":"https://openalex.org/I4210100942","display_name":"Tri-Institutional PhD Program in Chemical Biology","ror":"https://ror.org/016twdg30","country_code":"US","type":"education","lineage":["https://openalex.org/I4210100942"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Mehtap I\u015f\u0131k","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA. mehtap.isik.000@gmail.com","Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA. mehtap.isik.000@gmail.com","Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, USA"],"raw_orcid":"https://orcid.org/0000-0002-6789-952X","affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA. mehtap.isik.000@gmail.com","institution_ids":["https://openalex.org/I1334819555","https://openalex.org/I39965400"]},{"raw_affiliation_string":"Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA. mehtap.isik.000@gmail.com","institution_ids":["https://openalex.org/I205783295","https://openalex.org/I4210100942"]},{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, USA","institution_ids":["https://openalex.org/I4210100942","https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013124064","display_name":"Ari\u00ebn S. Rustenburg","orcid":"https://orcid.org/0000-0002-3422-0613"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ari\u00ebn S. Rustenburg","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, NY, 10065, USA","Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, USA"],"raw_orcid":"https://orcid.org/0000-0002-3422-0613","affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, NY, 10065, USA","institution_ids":["https://openalex.org/I205783295"]},{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, USA","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026440664","display_name":"Andrea Rizzi","orcid":"https://orcid.org/0000-0001-7693-2013"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]},{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]},{"id":"https://openalex.org/I4210100942","display_name":"Tri-Institutional PhD Program in Chemical Biology","ror":"https://ror.org/016twdg30","country_code":"US","type":"education","lineage":["https://openalex.org/I4210100942"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrea Rizzi","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA","Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, USA"],"raw_orcid":"https://orcid.org/0000-0001-7693-2013","affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA","institution_ids":["https://openalex.org/I205783295","https://openalex.org/I4210100942"]},{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, USA","institution_ids":["https://openalex.org/I4210100942","https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034201179","display_name":"M. R. Gunner","orcid":"https://orcid.org/0000-0003-1120-5776"},"institutions":[{"id":"https://openalex.org/I125687163","display_name":"City College of New York","ror":"https://ror.org/00wmhkr98","country_code":"US","type":"education","lineage":["https://openalex.org/I125687163"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"M. R. Gunner","raw_affiliation_strings":["Department of Physics, City College of New York, New York, NY, 10031, USA","Department of Physics, City College of New York, New York, USA"],"raw_orcid":"https://orcid.org/0000-0003-1120-5776","affiliations":[{"raw_affiliation_string":"Department of Physics, City College of New York, New York, NY, 10031, USA","institution_ids":["https://openalex.org/I125687163"]},{"raw_affiliation_string":"Department of Physics, City College of New York, New York, USA","institution_ids":["https://openalex.org/I125687163"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007496868","display_name":"David L. Mobley","orcid":"https://orcid.org/0000-0002-1083-5533"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David L. Mobley","raw_affiliation_strings":["Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, CA, 92697, USA","Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, USA"],"raw_orcid":"https://orcid.org/0000-0002-1083-5533","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, CA, 92697, USA","institution_ids":["https://openalex.org/I204250578"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, USA","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083925073","display_name":"John D. Chodera","orcid":"https://orcid.org/0000-0003-0542-119X"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D. Chodera","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA"],"raw_orcid":"https://orcid.org/0000-0003-0542-119X","affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, USA","institution_ids":["https://openalex.org/I1334819555"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5032042251"],"corresponding_institution_ids":["https://openalex.org/I1334819555","https://openalex.org/I205783295","https://openalex.org/I39965400","https://openalex.org/I4210100942"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":5.02,"has_fulltext":false,"cited_by_count":70,"citation_normalized_percentile":{"value":0.96346727,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"35","issue":"2","first_page":"131","last_page":"166"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9932000041007996,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.7992950677871704},{"id":"https://openalex.org/keywords/acid-dissociation-constant","display_name":"Acid dissociation constant","score":0.7187366485595703},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5228781700134277},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5215972661972046},{"id":"https://openalex.org/keywords/dissociation-constant","display_name":"Dissociation constant","score":0.4914642572402954},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4583030045032501},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.42534157633781433},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3959648609161377},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.37416431307792664},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3570042848587036},{"id":"https://openalex.org/keywords/aqueous-solution","display_name":"Aqueous solution","score":0.17425695061683655},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.12182331085205078},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.11436447501182556},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10239303112030029}],"concepts":[{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.7992950677871704},{"id":"https://openalex.org/C22163223","wikidata":"https://www.wikidata.org/wiki/Q325519","display_name":"Acid dissociation constant","level":3,"score":0.7187366485595703},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5228781700134277},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5215972661972046},{"id":"https://openalex.org/C74998103","wikidata":"https://www.wikidata.org/wiki/Q898254","display_name":"Dissociation constant","level":3,"score":0.4914642572402954},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4583030045032501},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.42534157633781433},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3959648609161377},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.37416431307792664},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3570042848587036},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.17425695061683655},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12182331085205078},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.11436447501182556},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10239303112030029},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1007/s10822-020-00362-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00362-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:33394238","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33394238","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:escholarship.org:ark:/13030/qt6s00h3w8","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/6s00h3w8","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computer-Aided Molecular Design, vol 35, iss 2","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7904668","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7904668","pdf_url":null,"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:7904668","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7904668","pdf_url":null,"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.800000011920929}],"awards":[{"id":"https://openalex.org/G1060914766","display_name":null,"funder_award_id":"R01GM124270","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G161395648","display_name":null,"funder_award_id":"CHE 1352608","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G5037174621","display_name":null,"funder_award_id":"P30CA008748","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G6955085838","display_name":null,"funder_award_id":"R01GM121505","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":52,"referenced_works":["https://openalex.org/W166355285","https://openalex.org/W603324113","https://openalex.org/W1970334426","https://openalex.org/W1997675624","https://openalex.org/W2000815209","https://openalex.org/W2011201847","https://openalex.org/W2026756330","https://openalex.org/W2027423337","https://openalex.org/W2031923243","https://openalex.org/W2035520111","https://openalex.org/W2041427844","https://openalex.org/W2042678771","https://openalex.org/W2047245810","https://openalex.org/W2064582275","https://openalex.org/W2077442778","https://openalex.org/W2082627744","https://openalex.org/W2086806820","https://openalex.org/W2090127354","https://openalex.org/W2126881685","https://openalex.org/W2133558724","https://openalex.org/W2141017420","https://openalex.org/W2141461755","https://openalex.org/W2151255437","https://openalex.org/W2153996958","https://openalex.org/W2167864783","https://openalex.org/W2215622966","https://openalex.org/W2222512263","https://openalex.org/W2276249230","https://openalex.org/W2521473082","https://openalex.org/W2552904983","https://openalex.org/W2767829222","https://openalex.org/W2771136394","https://openalex.org/W2884534695","https://openalex.org/W2886213433","https://openalex.org/W2886715180","https://openalex.org/W2888135782","https://openalex.org/W2888293530","https://openalex.org/W2895361356","https://openalex.org/W2896864964","https://openalex.org/W2904369940","https://openalex.org/W2973634761","https://openalex.org/W2984013436","https://openalex.org/W2994986327","https://openalex.org/W3006469265","https://openalex.org/W3006560560","https://openalex.org/W3008775157","https://openalex.org/W3021400221","https://openalex.org/W3042595256","https://openalex.org/W3206377390","https://openalex.org/W3211458570","https://openalex.org/W4244806755","https://openalex.org/W4298288547"],"related_works":["https://openalex.org/W1973147414","https://openalex.org/W1966470745","https://openalex.org/W2044632513","https://openalex.org/W2009906913","https://openalex.org/W1988118571","https://openalex.org/W2026681105","https://openalex.org/W1983060123","https://openalex.org/W2950094274","https://openalex.org/W2509822752","https://openalex.org/W2091416880"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":9},{"year":2025,"cited_by_count":15},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":9}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2021-01-18T00:00:00"}