{"id":"https://openalex.org/W2774738748","doi":"https://doi.org/10.1007/s10822-017-0088-4","title":"D3R Grand Challenge 2: blind prediction of protein\u2013ligand poses, affinity rankings, and relative binding free energies","display_name":"D3R Grand Challenge 2: blind prediction of protein\u2013ligand poses, affinity rankings, and relative binding free energies","publication_year":2017,"publication_date":"2017-12-04","ids":{"openalex":"https://openalex.org/W2774738748","doi":"https://doi.org/10.1007/s10822-017-0088-4","mag":"2774738748","pmid":"https://pubmed.ncbi.nlm.nih.gov/29204945"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-017-0088-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-017-0088-4","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/5767524","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","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"],"raw_orcid":null,"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/A5100320478","display_name":"Shuai Liu","orcid":"https://orcid.org/0000-0002-0699-2296"},"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":"Shuai Liu","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"raw_orcid":null,"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/A5031090983","display_name":"Symon Gathiaka","orcid":"https://orcid.org/0000-0002-2488-6227"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Symon Gathiaka","raw_affiliation_strings":["Merck & Co., Inc., Boston, MA, 02115, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Merck & Co., Inc., Boston, MA, 02115, USA","institution_ids":["https://openalex.org/I1285764155"]}]},{"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"],"raw_orcid":null,"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"]}],"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, Piscataway, NJ, 08854, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"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"]}],"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, Piscataway, NJ, 08854, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017292954","display_name":"Victoria A. Feher","orcid":"https://orcid.org/0000-0001-9899-8304"},"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":"Victoria A. Feher","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"raw_orcid":null,"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/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, 20142, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Relay Therapeutics, Cambridge, MA, 20142, USA","institution_ids":["https://openalex.org/I4210116569"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062719197","display_name":"Bernd Kuhn","orcid":"https://orcid.org/0000-0002-4301-562X"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Bernd Kuhn","raw_affiliation_strings":["Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012935879","display_name":"M.G. Rudolph","orcid":"https://orcid.org/0000-0003-0447-1101"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Markus G. Rudolph","raw_affiliation_strings":["Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"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"]}],"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, Piscataway, NJ, 08854, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","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/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":true,"raw_author_name":"Michael K. Gilson","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. drugdesigndata@gmail.com","Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"raw_orcid":null,"affiliations":[{"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":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":"https://orcid.org/0000-0002-9275-9553"},"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":"Rommie E. Amaro","raw_affiliation_strings":["Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5049982297"],"corresponding_institution_ids":["https://openalex.org/I36258959","https://openalex.org/I4210157644"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":26.5601,"has_fulltext":false,"cited_by_count":202,"citation_normalized_percentile":{"value":0.99773393,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"32","issue":"1","first_page":"1","last_page":"20"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9980999827384949,"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":0.9854000210762024,"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/ranking","display_name":"Ranking (information retrieval)","score":0.7858387231826782},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5362280011177063},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4986140727996826},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.4892277717590332},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.47736048698425293},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.45089486241340637},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4244278371334076},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3641418218612671},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35900306701660156},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2881655693054199},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.24972480535507202},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2445109486579895},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.13546770811080933},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10429412126541138}],"concepts":[{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.7858387231826782},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5362280011177063},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4986140727996826},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.4892277717590332},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.47736048698425293},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.45089486241340637},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4244278371334076},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3641418218612671},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35900306701660156},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2881655693054199},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.24972480535507202},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2445109486579895},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.13546770811080933},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10429412126541138}],"mesh":[{"descriptor_ui":"D000099150","descriptor_name":"Receptor, Farnesoid X-Activated","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"D012984","descriptor_name":"Software","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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D018160","descriptor_name":"Receptors, Cytoplasmic and Nuclear","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","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":6,"locations":[{"id":"doi:10.1007/s10822-017-0088-4","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-017-0088-4","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:29204945","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29204945","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:alma.01RUT_INST:11665006820004646","is_oa":false,"landing_page_url":"https://scholarship.libraries.rutgers.edu/esploro/outputs/journalArticle/D3R-Grand-Challenge-2-blind-prediction/991031665737104646","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_3533","is_oa":false,"landing_page_url":"https://www.dora.lib4ri.ch/psi/islandora/object/psi%3A3533","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":"Text"},{"id":"pmh:oai:europepmc.org:5283445","is_oa":false,"landing_page_url":"http://europepmc.org/pmc/articles/PMC5767524","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:pubmedcentral.nih.gov:5767524","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5767524","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:5767524","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5767524","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":[{"score":0.47999998927116394,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G5795294121","display_name":null,"funder_award_id":"U01 GM111528","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320309432","display_name":"F. Hoffmann-La Roche","ror":"https://ror.org/00by1q217"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"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":46,"referenced_works":["https://openalex.org/W58105655","https://openalex.org/W1506664007","https://openalex.org/W1539796472","https://openalex.org/W1556106311","https://openalex.org/W1963587340","https://openalex.org/W1974880836","https://openalex.org/W1989050470","https://openalex.org/W2001449167","https://openalex.org/W2028609644","https://openalex.org/W2034530884","https://openalex.org/W2050273205","https://openalex.org/W2053581007","https://openalex.org/W2062338388","https://openalex.org/W2067732724","https://openalex.org/W2068458442","https://openalex.org/W2074631079","https://openalex.org/W2075468840","https://openalex.org/W2083034596","https://openalex.org/W2086729168","https://openalex.org/W2087271871","https://openalex.org/W2099017410","https://openalex.org/W2100575851","https://openalex.org/W2103034037","https://openalex.org/W2106383417","https://openalex.org/W2112411768","https://openalex.org/W2129153475","https://openalex.org/W2134967712","https://openalex.org/W2144998676","https://openalex.org/W2155682217","https://openalex.org/W2161134038","https://openalex.org/W2163341755","https://openalex.org/W2171398834","https://openalex.org/W2337273834","https://openalex.org/W2346710580","https://openalex.org/W2419272886","https://openalex.org/W2467739699","https://openalex.org/W2492804765","https://openalex.org/W2511847589","https://openalex.org/W2523906298","https://openalex.org/W2527541313","https://openalex.org/W2554947919","https://openalex.org/W2560915683","https://openalex.org/W2573266977","https://openalex.org/W2597025763","https://openalex.org/W4210586598","https://openalex.org/W4248872320"],"related_works":["https://openalex.org/W2188500270","https://openalex.org/W2303858293","https://openalex.org/W2915512527","https://openalex.org/W51364034","https://openalex.org/W2798997222","https://openalex.org/W2798198862","https://openalex.org/W2793336762","https://openalex.org/W2091548507","https://openalex.org/W2480711475","https://openalex.org/W2368816706"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":17},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":27},{"year":2020,"cited_by_count":33},{"year":2019,"cited_by_count":51},{"year":2018,"cited_by_count":26},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}