{"id":"https://openalex.org/W2021827099","doi":"https://doi.org/10.1007/s10822-012-9554-1","title":"Blind prediction of host\u2013guest binding affinities: a new SAMPL3 challenge","display_name":"Blind prediction of host\u2013guest binding affinities: a new SAMPL3 challenge","publication_year":2012,"publication_date":"2012-02-24","ids":{"openalex":"https://openalex.org/W2021827099","doi":"https://doi.org/10.1007/s10822-012-9554-1","mag":"2021827099","pmid":"https://pubmed.ncbi.nlm.nih.gov/22366955"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-012-9554-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9554-1","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/3383923","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047770762","display_name":"Hari S. Muddana","orcid":"https://orcid.org/0000-0001-6417-0226"},"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":"Hari S. Muddana","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA 92093-0736, USA","University of California,  San Diego"],"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA 92093-0736, USA","institution_ids":[]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033336644","display_name":"C. Daniel Varnado","orcid":null},"institutions":[{"id":"https://openalex.org/I86519309","display_name":"The University of Texas at Austin","ror":"https://ror.org/00hj54h04","country_code":"US","type":"education","lineage":["https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"C. Daniel Varnado","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX, 78212, USA","The University of Texas, at Austin"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX, 78212, USA","institution_ids":["https://openalex.org/I86519309"]},{"raw_affiliation_string":"The University of Texas, at Austin","institution_ids":["https://openalex.org/I86519309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084310453","display_name":"Christopher W. Bielawski","orcid":"https://orcid.org/0000-0002-0520-1982"},"institutions":[{"id":"https://openalex.org/I86519309","display_name":"The University of Texas at Austin","ror":"https://ror.org/00hj54h04","country_code":"US","type":"education","lineage":["https://openalex.org/I86519309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher W. Bielawski","raw_affiliation_strings":["Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX, 78212, USA","The University of Texas, at Austin"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX, 78212, USA","institution_ids":["https://openalex.org/I86519309"]},{"raw_affiliation_string":"The University of Texas, at Austin","institution_ids":["https://openalex.org/I86519309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044534540","display_name":"Adam R. Urbach","orcid":"https://orcid.org/0000-0003-3426-4760"},"institutions":[{"id":"https://openalex.org/I60060512","display_name":"Trinity University","ror":"https://ror.org/00t8gz605","country_code":"US","type":"education","lineage":["https://openalex.org/I60060512"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adam R. Urbach","raw_affiliation_strings":["Department of Chemistry, Trinity University, San Antonio, TX, 78212, USA","Trinity University#TAB#"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Trinity University, San Antonio, TX, 78212, USA","institution_ids":["https://openalex.org/I60060512"]},{"raw_affiliation_string":"Trinity University#TAB#","institution_ids":["https://openalex.org/I60060512"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068678304","display_name":"Lyle Isaacs","orcid":"https://orcid.org/0000-0002-4079-332X"},"institutions":[{"id":"https://openalex.org/I66946132","display_name":"University of Maryland, College Park","ror":"https://ror.org/047s2c258","country_code":"US","type":"education","lineage":["https://openalex.org/I66946132"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lyle Isaacs","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA","University of Maryland"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Maryland, College Park, MD, 20742, USA","institution_ids":["https://openalex.org/I66946132"]},{"raw_affiliation_string":"University of Maryland","institution_ids":["https://openalex.org/I66946132"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074294267","display_name":"Matthew T. Geballe","orcid":null},"institutions":[{"id":"https://openalex.org/I4210106299","display_name":"Scientific Software International (United States)","ror":"https://ror.org/01hftn006","country_code":"US","type":"company","lineage":["https://openalex.org/I4210106299"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew T. Geballe","raw_affiliation_strings":["OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","OPENEYE SCIENTIFIC SOFTWARE INC"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, Inc., Santa Fe, NM, 87508, USA","institution_ids":["https://openalex.org/I4210106299"]},{"raw_affiliation_string":"OPENEYE SCIENTIFIC SOFTWARE INC","institution_ids":[]}]},{"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/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]},{"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 K. Gilson","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","University of California,  San Diego"],"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, Room# 3224, La Jolla, CA, 92093-0736, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]},{"raw_affiliation_string":"University of California,  San Diego","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5047770762"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":10.8088,"has_fulltext":false,"cited_by_count":141,"citation_normalized_percentile":{"value":0.98841042,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"26","issue":"5","first_page":"475","last_page":"487"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9983999729156494,"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/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"}}],"keywords":[{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.8244333863258362},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.7092850804328918},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5301865935325623},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5080742835998535},{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.4857107102870941},{"id":"https://openalex.org/keywords/host","display_name":"Host (biology)","score":0.4612608551979065},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.43637385964393616},{"id":"https://openalex.org/keywords/convergence","display_name":"Convergence (economics)","score":0.4250544309616089},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.4108516275882721},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38353174924850464},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.369992196559906},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36244961619377136},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.348952978849411},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.315234899520874},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.20174425840377808},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18046465516090393},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.16548585891723633},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.13987469673156738},{"id":"https://openalex.org/keywords/ecology","display_name":"Ecology","score":0.11839106678962708}],"concepts":[{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.8244333863258362},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.7092850804328918},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5301865935325623},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5080742835998535},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.4857107102870941},{"id":"https://openalex.org/C126831891","wikidata":"https://www.wikidata.org/wiki/Q221673","display_name":"Host (biology)","level":2,"score":0.4612608551979065},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.43637385964393616},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.4250544309616089},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.4108516275882721},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38353174924850464},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.369992196559906},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36244961619377136},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.348952978849411},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.315234899520874},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.20174425840377808},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18046465516090393},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.16548585891723633},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.13987469673156738},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.11839106678962708},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C50522688","wikidata":"https://www.wikidata.org/wiki/Q189833","display_name":"Economic growth","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"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/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","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":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","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":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","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":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":6,"locations":[{"id":"doi:10.1007/s10822-012-9554-1","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-012-9554-1","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:22366955","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22366955","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:digitalcommons.trinity.edu:chem_faculty-1027","is_oa":false,"landing_page_url":"https://digitalcommons.trinity.edu/chem_faculty/34","pdf_url":null,"source":{"id":"https://openalex.org/S4377196476","display_name":"Digital Commons - Trinity University (Trinity University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I60060512","host_organization_name":"Trinity University","host_organization_lineage":["https://openalex.org/I60060512"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Faculty Research","raw_type":"text"},{"id":"pmh:oai:europepmc.org:2638768","is_oa":false,"landing_page_url":"http://europepmc.org/articles/PMC3383923","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:3383923","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3383923","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"},{"id":"pmh:oai:scholarworks.unist.ac.kr:201301/33139","is_oa":false,"landing_page_url":"https://scholarworks.unist.ac.kr/handle/201301/33139","pdf_url":null,"source":{"id":"https://openalex.org/S4306401118","display_name":"Scholarworks@UNIST (Ulsan National Institute of Science and Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I48566637","host_organization_name":"Ulsan National Institute of Science and Technology","host_organization_lineage":["https://openalex.org/I48566637"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"ARTICLE"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:3383923","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3383923","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"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":82,"referenced_works":["https://openalex.org/W144583103","https://openalex.org/W1579594936","https://openalex.org/W1602377520","https://openalex.org/W1966363041","https://openalex.org/W1970420158","https://openalex.org/W1970973025","https://openalex.org/W1975926730","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1976805645","https://openalex.org/W1978330227","https://openalex.org/W1981917316","https://openalex.org/W1984604072","https://openalex.org/W1986240377","https://openalex.org/W1988287340","https://openalex.org/W1990411377","https://openalex.org/W1992434579","https://openalex.org/W1993626025","https://openalex.org/W2003582562","https://openalex.org/W2009071379","https://openalex.org/W2017829285","https://openalex.org/W2018120102","https://openalex.org/W2023271753","https://openalex.org/W2024961752","https://openalex.org/W2030976617","https://openalex.org/W2032646124","https://openalex.org/W2032842297","https://openalex.org/W2034192743","https://openalex.org/W2037535298","https://openalex.org/W2038083805","https://openalex.org/W2038827564","https://openalex.org/W2043672286","https://openalex.org/W2043886357","https://openalex.org/W2051381895","https://openalex.org/W2054881399","https://openalex.org/W2058450979","https://openalex.org/W2059839860","https://openalex.org/W2064142965","https://openalex.org/W2064747164","https://openalex.org/W2067669378","https://openalex.org/W2067732724","https://openalex.org/W2069123478","https://openalex.org/W2070753604","https://openalex.org/W2072683434","https://openalex.org/W2075369230","https://openalex.org/W2076779488","https://openalex.org/W2080864929","https://openalex.org/W2083981585","https://openalex.org/W2085336624","https://openalex.org/W2086455899","https://openalex.org/W2086957099","https://openalex.org/W2088396668","https://openalex.org/W2089260204","https://openalex.org/W2089442765","https://openalex.org/W2091068412","https://openalex.org/W2093238267","https://openalex.org/W2094966898","https://openalex.org/W2094997513","https://openalex.org/W2104869723","https://openalex.org/W2109801072","https://openalex.org/W2117620409","https://openalex.org/W2124945864","https://openalex.org/W2133641393","https://openalex.org/W2134586168","https://openalex.org/W2139902274","https://openalex.org/W2140151763","https://openalex.org/W2144927296","https://openalex.org/W2147421370","https://openalex.org/W2147993766","https://openalex.org/W2158875201","https://openalex.org/W2162335096","https://openalex.org/W2164050728","https://openalex.org/W2169357102","https://openalex.org/W2171891719","https://openalex.org/W2230728100","https://openalex.org/W2320534486","https://openalex.org/W2341937827","https://openalex.org/W2809722643","https://openalex.org/W3147674809","https://openalex.org/W3199104097","https://openalex.org/W4246269745","https://openalex.org/W4248721956"],"related_works":["https://openalex.org/W2119149067","https://openalex.org/W2082159676","https://openalex.org/W3187200704","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W2108080735","https://openalex.org/W1990832091","https://openalex.org/W2095596733","https://openalex.org/W4240532245","https://openalex.org/W1966443150"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":20},{"year":2020,"cited_by_count":16},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":21},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":18},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":6}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}