{"id":"https://openalex.org/W3002363522","doi":"https://doi.org/10.1007/s10822-020-00289-y","title":"D3R grand challenge 4: blind prediction of protein\u2013ligand poses, affinity rankings, and relative binding free energies","display_name":"D3R grand challenge 4: blind prediction of protein\u2013ligand poses, affinity rankings, and relative binding free energies","publication_year":2020,"publication_date":"2020-01-23","ids":{"openalex":"https://openalex.org/W3002363522","doi":"https://doi.org/10.1007/s10822-020-00289-y","mag":"3002363522","pmid":"https://pubmed.ncbi.nlm.nih.gov/31974851"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-020-00289-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00289-y","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.osti.gov/biblio/1803880","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014201274","display_name":"conor parks","orcid":"https://orcid.org/0000-0001-8158-5116"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Conor D. Parks","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064176951","display_name":"Zied Gaieb","orcid":"https://orcid.org/0000-0002-7868-5412"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zied Gaieb","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057537707","display_name":"Michael Chiu","orcid":"https://orcid.org/0000-0002-8879-7469"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Chiu","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112252712","display_name":"Huanwang Yang","orcid":null},"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"]},{"id":"https://openalex.org/I181653535","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07","country_code":"US","type":"facility","lineage":["https://openalex.org/I181653535","https://openalex.org/I36258959"]},{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Huanwang Yang","raw_affiliation_strings":["RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I181653535","https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048277979","display_name":"Chenghua Shao","orcid":"https://orcid.org/0000-0001-6817-7476"},"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"]},{"id":"https://openalex.org/I181653535","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07","country_code":"US","type":"facility","lineage":["https://openalex.org/I181653535","https://openalex.org/I36258959"]},{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chenghua Shao","raw_affiliation_strings":["RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I181653535","https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077218712","display_name":"W. Patrick Walters","orcid":"https://orcid.org/0000-0003-2860-7958"},"institutions":[{"id":"https://openalex.org/I4210116569","display_name":"Relay Therapeutics (United States)","ror":"https://ror.org/02bkgy413","country_code":"US","type":"company","lineage":["https://openalex.org/I4210116569"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"W. Patrick Walters","raw_affiliation_strings":["Relay Therapeutics, Cambridge, MA, 20139, USA"],"affiliations":[{"raw_affiliation_string":"Relay Therapeutics, Cambridge, MA, 20139, USA","institution_ids":["https://openalex.org/I4210116569"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062775260","display_name":"Johanna M. Jansen","orcid":"https://orcid.org/0000-0003-3937-6243"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Johanna M. Jansen","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, Emeryville, CA, 94608, USA"],"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, Emeryville, CA, 94608, USA","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029909734","display_name":"Georgia B. McGaughey","orcid":"https://orcid.org/0000-0002-3586-965X"},"institutions":[{"id":"https://openalex.org/I61970326","display_name":"Vertex Pharmaceuticals (United States)","ror":"https://ror.org/00anb1726","country_code":"US","type":"company","lineage":["https://openalex.org/I61970326"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Georgia McGaughey","raw_affiliation_strings":["Vertex Pharmaceuticals Inc, 50 Northern Ave, Boston, MA, 02210, USA"],"affiliations":[{"raw_affiliation_string":"Vertex Pharmaceuticals Inc, 50 Northern Ave, Boston, MA, 02210, USA","institution_ids":["https://openalex.org/I61970326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015356572","display_name":"Richard A. Lewis","orcid":null},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Richard A. Lewis","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, Novartis Pharma AG, 4002, Basel, Switzerland"],"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, Novartis Pharma AG, 4002, Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047390362","display_name":"Scott D. Bembenek","orcid":"https://orcid.org/0000-0003-1756-7188"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Scott D. Bembenek","raw_affiliation_strings":["Denovicon Therapeutics, San Diego, CA, 92130, USA"],"affiliations":[{"raw_affiliation_string":"Denovicon Therapeutics, San Diego, CA, 92130, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037119257","display_name":"Michael K. Ameriks","orcid":"https://orcid.org/0000-0002-5453-2956"},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael K. Ameriks","raw_affiliation_strings":["Janssen Research & Development, San Diego, CA, 92121, USA"],"affiliations":[{"raw_affiliation_string":"Janssen Research & Development, San Diego, CA, 92121, USA","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109308687","display_name":"Tara Mirzadegan","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tara Mirzadegan","raw_affiliation_strings":["Janssen Research & Development, San Diego, CA, 92121, USA"],"affiliations":[{"raw_affiliation_string":"Janssen Research & Development, San Diego, CA, 92121, USA","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068648875","display_name":"S.K. Burley","orcid":"https://orcid.org/0000-0002-2487-9713"},"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"]},{"id":"https://openalex.org/I181653535","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07","country_code":"US","type":"facility","lineage":["https://openalex.org/I181653535","https://openalex.org/I36258959"]},{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephen K. Burley","raw_affiliation_strings":["RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I181653535","https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":null},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I4210157644","display_name":"International Drug Development","ror":"https://ror.org/056thpa20","country_code":"FR","type":"other","lineage":["https://openalex.org/I4210157644"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Rommie E. Amaro","raw_affiliation_strings":["Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, 92093-0340, USA. drugdesigndata@gmail.com","Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. drugdesigndata@gmail.com","Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, 92093-0340, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, 92093-0340, USA. drugdesigndata@gmail.com","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. drugdesigndata@gmail.com","institution_ids":["https://openalex.org/I4210157644"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, 92093-0340, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049982297","display_name":"Michael K. Gilson","orcid":"https://orcid.org/0000-0002-3375-1738"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael K. Gilson","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. mgilson@ucsd.edu","Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 9500 Gilman Drive, MC0751, La Jolla, CA, 92093, USA. mgilson@ucsd.edu","Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 9500 Gilman Drive, MC0751, La Jolla, CA, 92093, USA"],"affiliations":[{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. mgilson@ucsd.edu","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 9500 Gilman Drive, MC0751, La Jolla, CA, 92093, USA. mgilson@ucsd.edu","institution_ids":["https://openalex.org/I6750721"]},{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 9500 Gilman Drive, MC0751, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":15,"corresponding_author_ids":["https://openalex.org/A5014201274"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":14.1495,"has_fulltext":false,"cited_by_count":141,"citation_normalized_percentile":{"value":0.99102095,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"34","issue":"2","first_page":"99","last_page":"119"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9994000196456909,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9973999857902527,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6960238814353943},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5612960457801819},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5187802314758301},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4369368851184845},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4209336042404175},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.41717249155044556},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4016653597354889},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.18175920844078064},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17033877968788147},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.08472210168838501}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6960238814353943},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5612960457801819},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5187802314758301},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4369368851184845},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4209336042404175},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.41717249155044556},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4016653597354889},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.18175920844078064},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17033877968788147},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.08472210168838501}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"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":"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":"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":"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},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":9,"locations":[{"id":"doi:10.1007/s10822-020-00289-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00289-y","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:31974851","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31974851","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:ark:/13030/qt1wd6z4d2","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:alma.01RUT_INST:11665213710004646","is_oa":false,"landing_page_url":"https://scholarship.libraries.rutgers.edu/esploro/outputs/journalArticle/D3R-Grand-Challenge-4-Blind-Prediction/991031666124604646","pdf_url":null,"source":{"id":"https://openalex.org/S4210197018","display_name":"View","issn_l":"2688-268X","issn":["2688-268X","2688-3988"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"pmh:oai:dora:psi_32702","is_oa":false,"landing_page_url":"https://www.dora.lib4ri.ch/psi/islandora/object/psi%3A32702","pdf_url":null,"source":{"id":"https://openalex.org/S4306402574","display_name":"DORA PSI (Paul Scherrer Institute)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2802229908","host_organization_name":"Paul Scherrer Institute","host_organization_lineage":["https://openalex.org/I2802229908"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:escholarship.org:ark:/13030/qt1wd6z4d2","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/1wd6z4d2","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computer-Aided Molecular Design, vol 34, iss 2","raw_type":"article"},{"id":"pmh:oai:europepmc.org:6756454","is_oa":false,"landing_page_url":"http://europepmc.org/pmc/articles/PMC7261493","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:osti.gov:1803880","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1803880","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:7261493","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7261493","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:osti.gov:1803880","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1803880","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4099999964237213,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G7000155055","display_name":null,"funder_award_id":"1U01GM111528","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":100,"referenced_works":["https://openalex.org/W1728842521","https://openalex.org/W1854810044","https://openalex.org/W1978171318","https://openalex.org/W1979354511","https://openalex.org/W1985514943","https://openalex.org/W1985588649","https://openalex.org/W1986160001","https://openalex.org/W1991750682","https://openalex.org/W2009423060","https://openalex.org/W2009509624","https://openalex.org/W2014060139","https://openalex.org/W2027638447","https://openalex.org/W2028609644","https://openalex.org/W2028841370","https://openalex.org/W2029087609","https://openalex.org/W2039485495","https://openalex.org/W2043383571","https://openalex.org/W2045873232","https://openalex.org/W2050273205","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2061799302","https://openalex.org/W2066273100","https://openalex.org/W2071551353","https://openalex.org/W2071739012","https://openalex.org/W2083589318","https://openalex.org/W2101234009","https://openalex.org/W2104235383","https://openalex.org/W2105649494","https://openalex.org/W2105668062","https://openalex.org/W2112411768","https://openalex.org/W2129153475","https://openalex.org/W2131523466","https://openalex.org/W2134967712","https://openalex.org/W2135732933","https://openalex.org/W2140841928","https://openalex.org/W2161134038","https://openalex.org/W2169678694","https://openalex.org/W2171915460","https://openalex.org/W2274656763","https://openalex.org/W2337273834","https://openalex.org/W2346710580","https://openalex.org/W2467739699","https://openalex.org/W2484160537","https://openalex.org/W2527541313","https://openalex.org/W2558999090","https://openalex.org/W2610142609","https://openalex.org/W2733638363","https://openalex.org/W2739716219","https://openalex.org/W2741292700","https://openalex.org/W2747687773","https://openalex.org/W2749942705","https://openalex.org/W2750193626","https://openalex.org/W2750247885","https://openalex.org/W2750884044","https://openalex.org/W2751348143","https://openalex.org/W2752520061","https://openalex.org/W2752808039","https://openalex.org/W2755092455","https://openalex.org/W2755530933","https://openalex.org/W2755656231","https://openalex.org/W2755693002","https://openalex.org/W2755961689","https://openalex.org/W2756408070","https://openalex.org/W2760826988","https://openalex.org/W2760930010","https://openalex.org/W2766508777","https://openalex.org/W2766832305","https://openalex.org/W2767222721","https://openalex.org/W2767288454","https://openalex.org/W2767555294","https://openalex.org/W2768019189","https://openalex.org/W2768033041","https://openalex.org/W2772606519","https://openalex.org/W2774738748","https://openalex.org/W2784213390","https://openalex.org/W2786477584","https://openalex.org/W2794774007","https://openalex.org/W2803094965","https://openalex.org/W2860514273","https://openalex.org/W2885844162","https://openalex.org/W2885887993","https://openalex.org/W2886455199","https://openalex.org/W2888525309","https://openalex.org/W2889952976","https://openalex.org/W2890060464","https://openalex.org/W2900621471","https://openalex.org/W2910318997","https://openalex.org/W2911964244","https://openalex.org/W2950570411","https://openalex.org/W2952635193","https://openalex.org/W2963833291","https://openalex.org/W2963883198","https://openalex.org/W3012107310","https://openalex.org/W3033513046","https://openalex.org/W3104508774","https://openalex.org/W4239181501","https://openalex.org/W4239584046","https://openalex.org/W4248107770","https://openalex.org/W4255898812"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2013003323","https://openalex.org/W1981076832","https://openalex.org/W2024773645","https://openalex.org/W2001717001","https://openalex.org/W2043147644","https://openalex.org/W2108257090"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":22},{"year":2024,"cited_by_count":14},{"year":2023,"cited_by_count":28},{"year":2022,"cited_by_count":25},{"year":2021,"cited_by_count":33},{"year":2020,"cited_by_count":12},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
