{"id":"https://openalex.org/W2153057704","doi":"https://doi.org/10.1186/1758-2946-3-26","title":"PubChem3D: Biologically relevant 3-D similarity","display_name":"PubChem3D: Biologically relevant 3-D similarity","publication_year":2011,"publication_date":"2011-07-22","ids":{"openalex":"https://openalex.org/W2153057704","doi":"https://doi.org/10.1186/1758-2946-3-26","mag":"2153057704","pmid":"https://pubmed.ncbi.nlm.nih.gov/21781288"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-26","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-26","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-26","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-26","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100430147","display_name":"Sunghwan Kim","orcid":"https://orcid.org/0000-0001-9828-2074"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sunghwan Kim","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894, USA. bolton@ncbi.nlm.nih.gov","National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894, USA. bolton@ncbi.nlm.nih.gov","institution_ids":["https://openalex.org/I4210109390"]},{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015494748","display_name":"Evan Bolton","orcid":"https://orcid.org/0000-0002-5959-6190"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Evan E Bolton","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040349721","display_name":"Stephen H. Bryant","orcid":null},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephen H Bryant","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD, 20894, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5015494748"],"corresponding_institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":2.3728,"has_fulltext":true,"cited_by_count":20,"citation_normalized_percentile":{"value":0.89022556,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"3","issue":"1","first_page":"26","last_page":"26"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8817999958992004,"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":0.8817999958992004,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.019600000232458115,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.010999999940395355,"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/pubchem","display_name":"PubChem","score":0.9858115315437317},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.7835047245025635},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.6998867988586426},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.49286866188049316},{"id":"https://openalex.org/keywords/biological-activity","display_name":"Biological activity","score":0.4483189582824707},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.44079506397247314},{"id":"https://openalex.org/keywords/value","display_name":"Value (mathematics)","score":0.4256443977355957},{"id":"https://openalex.org/keywords/biological-data","display_name":"Biological data","score":0.4205663800239563},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41967886686325073},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32670891284942627},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.32560306787490845},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.30903899669647217},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2944772243499756},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.28275230526924133},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22102096676826477},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.17146334052085876},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14650869369506836},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.12264075875282288}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9858115315437317},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7835047245025635},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.6998867988586426},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.49286866188049316},{"id":"https://openalex.org/C116073593","wikidata":"https://www.wikidata.org/wiki/Q864491","display_name":"Biological activity","level":3,"score":0.4483189582824707},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.44079506397247314},{"id":"https://openalex.org/C2776291640","wikidata":"https://www.wikidata.org/wiki/Q2912517","display_name":"Value (mathematics)","level":2,"score":0.4256443977355957},{"id":"https://openalex.org/C201797286","wikidata":"https://www.wikidata.org/wiki/Q4914986","display_name":"Biological data","level":2,"score":0.4205663800239563},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41967886686325073},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32670891284942627},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.32560306787490845},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.30903899669647217},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2944772243499756},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.28275230526924133},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22102096676826477},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.17146334052085876},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14650869369506836},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.12264075875282288},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"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/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-3-26","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-26","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-26","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:21781288","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21781288","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:0e587b3f1e804fd9a416df9bd338ddd1","is_oa":true,"landing_page_url":"https://doaj.org/article/0e587b3f1e804fd9a416df9bd338ddd1","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 3, Iss 1, p 26 (2011)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2223468","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3223603","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-26","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-26","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-26","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306085","display_name":"U.S. Department of Health and Human Services","ror":"https://ror.org/033jnv181"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2153057704.pdf","grobid_xml":"https://content.openalex.org/works/W2153057704.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W41967644","https://openalex.org/W1601495365","https://openalex.org/W1605923270","https://openalex.org/W1968410036","https://openalex.org/W1970062872","https://openalex.org/W1970651561","https://openalex.org/W1985036373","https://openalex.org/W1998263233","https://openalex.org/W2011570269","https://openalex.org/W2013068027","https://openalex.org/W2022478977","https://openalex.org/W2031591152","https://openalex.org/W2036978594","https://openalex.org/W2038609448","https://openalex.org/W2039609876","https://openalex.org/W2060153789","https://openalex.org/W2060415844","https://openalex.org/W2065915163","https://openalex.org/W2067490054","https://openalex.org/W2075186867","https://openalex.org/W2080886752","https://openalex.org/W2085379340","https://openalex.org/W2096525273","https://openalex.org/W2097449851","https://openalex.org/W2097654801","https://openalex.org/W2116345848","https://openalex.org/W2116855266","https://openalex.org/W2125792789","https://openalex.org/W2127553917","https://openalex.org/W2135812506","https://openalex.org/W2139731838","https://openalex.org/W2144659448","https://openalex.org/W2156077095","https://openalex.org/W2158721366","https://openalex.org/W2170481351","https://openalex.org/W2949291136","https://openalex.org/W2949611276","https://openalex.org/W4231041617"],"related_works":["https://openalex.org/W2146844279","https://openalex.org/W2153057704","https://openalex.org/W2940362127","https://openalex.org/W2113373093","https://openalex.org/W2114704115","https://openalex.org/W2078530460","https://openalex.org/W3022702824","https://openalex.org/W4388961610","https://openalex.org/W2959376435","https://openalex.org/W2121202200"],"abstract_inverted_index":{"BACKGROUND:":[0],"The":[1,65,102],"use":[2,395],"of":[3,10,69,145,179,195,216,231,237,261,273,281,314,343,350,379,396,402,433,452],"3-D":[4,24,56,99,199,247,290,412,434],"similarity":[5,25,57,66,100,110,200,248,291,435],"techniques":[6],"in":[7,334,369,415,431],"the":[8,92,108,177,180,183,193,235,259,266,274,282,295,326,355,387,409],"analysis":[9,62,439],"biological":[11,49,220,253,284,336,380,428],"data":[12,51,430],"and":[13,35,53,104,117,135,219,256,265,276,297,300,305,389,436],"virtual":[14],"screening":[15],"is":[16,20,95,207],"pervasive,":[17],"but":[18],"what":[19,94],"a":[21,96,152,208,212,223,244,311,335,364,377,383,423,443,448],"biologically":[22,44,77,97,146],"meaningful":[23,98,246],"value?":[26],"Can":[27],"one":[28],"find":[29],"statistically":[30,245,322],"significant":[31],"separation":[32,250,315,357,385],"between":[33,251,294,386],"\"active/active\"":[34,275,460],"\"active/inactive\"":[36,277,463],"spaces?":[37],"These":[38],"questions":[39],"are":[40,338],"explored":[41,234],"using":[42,151,169,442],"734,486":[43,76],"tested":[45,78,147],"chemical":[46,217],"structures,":[47],"1,389":[48,283],"assay":[50,254,307,337,429],"sets,":[52],"six":[54,109],"different":[55,348],"types":[58],"utilized":[59,84],"by":[60,162,288,306],"PubChem":[61,82,437],"tools.":[63,440],"RESULTS:":[64],"value":[67,201,249],"distributions":[68],"269.7":[70],"billion":[71],"unique":[72],"conformer":[73,155,160,185,366,445],"pairs":[74,264,269,299,391],"from":[75,81,462],"compounds":[79,148],"(all-against-all)":[80],"were":[83,119,376],"to":[85,91,192,226,242,270,340,347,362,407,455,458],"help":[86],"work":[87,206],"towards":[88],"an":[89],"answer":[90],"question:":[93],"score?":[101],"average":[103],"standard":[105,328],"deviation":[106],"for":[107,426],"measures":[111],"STST-opt,":[112],"CTST-opt,":[113],"ComboTST-opt,":[114],"STCT-opt,":[115],"CTCT-opt,":[116],"ComboTCT-opt":[118],"0.54":[120],"\u00b1":[121,124,127,130,133,137],"0.10,":[122],"0.07":[123],"0.05,":[125],"0.62":[126],"0.13,":[128],"0.41":[129],"0.11,":[131],"0.18":[132],"0.06,":[134],"0.59":[136],"0.14,":[138],"respectively.":[139],"Considering":[140],"that":[141,373],"this":[142,205,232,318,341,370],"random":[143],"distribution":[144],"was":[149,240,286,316,320],"constructed":[150],"single":[153,184,365,444],"theoretical":[154],"per":[156,173,186,197,367,446],"compound":[157,181,187,198,368],"(the":[158],"\"default\"":[159],"provided":[161],"PubChem),":[163],"further":[164],"study":[165,233,421],"may":[166,189,358],"be":[167,360,408,456],"necessary":[168],"multiple":[170],"diverse":[171],"conformers":[172],"compound;":[174],"however,":[175],"given":[176],"breadth":[178],"set,":[182],"results":[188],"still":[190],"apply":[191],"case":[194],"multi-conformer":[196],"distributions.":[202],"As":[203],"such,":[204],"critical":[209],"step,":[210],"covering":[211],"very":[213],"wide":[214],"corpus":[215],"structures":[218],"assays,":[221],"creating":[222],"statistical":[224,424],"framework":[225],"build":[227],"upon.The":[228],"second":[229],"part":[230],"question":[236],"whether":[238],"it":[239],"possible":[241],"realize":[243],"reputed":[252],"\"inactives\"":[255],"\"actives\".":[257],"Using":[258],"terminology":[260],"noninactive-noninactive":[262],"(NN)":[263],"noninactive-inactive":[267],"(NI)":[268],"represent":[271],"comparison":[272],"spaces,":[278],"respectively,":[279],"each":[280],"assays":[285,304,381,453],"examined":[287],"their":[289],"score":[292,413],"differences":[293],"NN":[296,388],"NI":[298,390],"analyzed":[301],"across":[302],"all":[303,332],"category":[308],"types.":[309],"While":[310,330],"consistent":[312],"trend":[313],"observed,":[317],"result":[319],"not":[321,331],"unambiguous":[323],"after":[324],"considering":[325],"respective":[327],"deviations.":[329],"\"actives\"":[333],"amenable":[339],"type":[342,414],"analysis,":[344],"e.g.,":[345],"due":[346,361],"mechanisms":[349],"action":[351],"or":[352],"binding":[353],"configurations,":[354],"ambiguous":[356],"also":[359],"employing":[363],"study.":[371],"With":[372],"said,":[374],"there":[375],"subset":[378],"where":[382],"clear":[384],"found.":[392],"In":[393],"addition,":[394],"combo":[397],"Tanimoto":[398],"(ComboT)":[399],"alone,":[400],"independent":[401],"superposition":[403],"optimization":[404],"type,":[405],"appears":[406],"most":[410],"efficient":[411],"identifying":[416],"these":[417],"cases.":[418],"CONCLUSION:":[419],"This":[420],"provides":[422],"guideline":[425],"analyzing":[427],"terms":[432],"structure-activity":[438],"When":[441],"compound,":[447],"relatively":[449],"small":[450],"number":[451],"appear":[454],"able":[457],"separate":[459],"space":[461],"space.":[464]},"counts_by_year":[{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}