{"id":"https://openalex.org/W2903101335","doi":"https://doi.org/10.1021/acs.jcim.8b00521","title":"Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands","display_name":"Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands","publication_year":2018,"publication_date":"2018-11-29","ids":{"openalex":"https://openalex.org/W2903101335","doi":"https://doi.org/10.1021/acs.jcim.8b00521","mag":"2903101335","pmid":"https://pubmed.ncbi.nlm.nih.gov/30497261"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00521","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00521","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040244335","display_name":"Youyi Peng","orcid":"https://orcid.org/0000-0003-4797-995X"},"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":true,"raw_author_name":"Youyi Peng","raw_affiliation_strings":["Biomedical Informatics Shared Resources, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, 195 Little Albany Street, New Brunswick, New Jersey 08903, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomedical Informatics Shared Resources, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, 195 Little Albany Street, New Brunswick, New Jersey 08903, United States","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001131952","display_name":"Hiep Dong","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":"Hiep Dong","raw_affiliation_strings":["Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey, 160 Frelinghuysen Road, Piscataway, New Jersey 08854, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey, 160 Frelinghuysen Road, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069238430","display_name":"William J. Welsh","orcid":"https://orcid.org/0000-0002-5618-2072"},"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":true,"raw_author_name":"William J. Welsh","raw_affiliation_strings":["Biomedical Informatics Shared Resources, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, 195 Little Albany Street, New Brunswick, New Jersey 08903, United States","Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, 661 Hoes Lane West, Piscataway, New Jersey 08854, United States"],"raw_orcid":"https://orcid.org/0000-0002-5618-2072","affiliations":[{"raw_affiliation_string":"Biomedical Informatics Shared Resources, Rutgers Cancer Institute of New Jersey, Rutgers, The State University of New Jersey, 195 Little Albany Street, New Brunswick, New Jersey 08903, United States","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"Department of Pharmacology, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, 661 Hoes Lane West, Piscataway, New Jersey 08854, United States","institution_ids":["https://openalex.org/I102322142"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5040244335","https://openalex.org/A5069238430"],"corresponding_institution_ids":["https://openalex.org/I102322142"],"apc_list":null,"apc_paid":null,"fwci":0.5774,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.65360467,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"59","issue":"1","first_page":"486","last_page":"497"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13047","display_name":"Pharmacological Receptor Mechanisms and Effects","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T13047","display_name":"Pharmacological Receptor Mechanisms and Effects","score":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.991599977016449,"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/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.989300012588501,"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/drugbank","display_name":"DrugBank","score":0.8627730011940002},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7226656079292297},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5448891520500183},{"id":"https://openalex.org/keywords/sigma-1-receptor","display_name":"Sigma-1 receptor","score":0.43569400906562805},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43457308411598206},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4254331886768341},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4066886901855469},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3472015857696533},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.34484022855758667},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.32140010595321655},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23751601576805115},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.222939133644104},{"id":"https://openalex.org/keywords/agonist","display_name":"Agonist","score":0.11472553014755249},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11204496026039124}],"concepts":[{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.8627730011940002},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7226656079292297},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5448891520500183},{"id":"https://openalex.org/C103133801","wikidata":"https://www.wikidata.org/wiki/Q408572","display_name":"Sigma-1 receptor","level":4,"score":0.43569400906562805},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43457308411598206},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4254331886768341},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4066886901855469},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3472015857696533},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.34484022855758667},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.32140010595321655},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23751601576805115},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.222939133644104},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.11472553014755249},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11204496026039124}],"mesh":[{"descriptor_ui":"D000097605","descriptor_name":"Sigma-1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097605","descriptor_name":"Sigma-1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097605","descriptor_name":"Sigma-1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000097605","descriptor_name":"Sigma-1 Receptor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017480","descriptor_name":"Receptors, sigma","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00521","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00521","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30497261","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30497261","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/17","display_name":"Partnerships for the goals","score":0.550000011920929}],"awards":[{"id":"https://openalex.org/G2119759723","display_name":null,"funder_award_id":"P30 CA 072720","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G6405852297","display_name":null,"funder_award_id":"S10OD012346","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320306784","display_name":"New Jersey Health Foundation","ror":"https://ror.org/040may582"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1417715315","https://openalex.org/W1900414416","https://openalex.org/W1908253227","https://openalex.org/W1938480220","https://openalex.org/W1963794012","https://openalex.org/W1966632536","https://openalex.org/W1970653703","https://openalex.org/W1971344996","https://openalex.org/W1977474892","https://openalex.org/W1979043043","https://openalex.org/W1986310191","https://openalex.org/W1987055347","https://openalex.org/W1992517587","https://openalex.org/W1994224293","https://openalex.org/W1995552213","https://openalex.org/W1996202645","https://openalex.org/W1999491936","https://openalex.org/W2005544002","https://openalex.org/W2006283790","https://openalex.org/W2009149581","https://openalex.org/W2014854068","https://openalex.org/W2015749196","https://openalex.org/W2016640476","https://openalex.org/W2018518196","https://openalex.org/W2019079031","https://openalex.org/W2026638336","https://openalex.org/W2027930394","https://openalex.org/W2033757486","https://openalex.org/W2036842644","https://openalex.org/W2040395804","https://openalex.org/W2040526588","https://openalex.org/W2044073276","https://openalex.org/W2045536764","https://openalex.org/W2050750242","https://openalex.org/W2056693874","https://openalex.org/W2059143513","https://openalex.org/W2060885983","https://openalex.org/W2064747164","https://openalex.org/W2067216985","https://openalex.org/W2070194801","https://openalex.org/W2073988385","https://openalex.org/W2078093436","https://openalex.org/W2078380306","https://openalex.org/W2078589566","https://openalex.org/W2084477006","https://openalex.org/W2086475971","https://openalex.org/W2087661061","https://openalex.org/W2088872562","https://openalex.org/W2090994634","https://openalex.org/W2096541451","https://openalex.org/W2102377211","https://openalex.org/W2119079146","https://openalex.org/W2128245586","https://openalex.org/W2135732933","https://openalex.org/W2136249409","https://openalex.org/W2139559251","https://openalex.org/W2140486309","https://openalex.org/W2215141637","https://openalex.org/W2222589778","https://openalex.org/W2263917623","https://openalex.org/W2284096840","https://openalex.org/W2308306656","https://openalex.org/W2309131645","https://openalex.org/W2314811232","https://openalex.org/W2331968869","https://openalex.org/W2426258078","https://openalex.org/W2588652753","https://openalex.org/W2590935915","https://openalex.org/W2738180446","https://openalex.org/W2762249599","https://openalex.org/W2767723643","https://openalex.org/W2769323981"],"related_works":["https://openalex.org/W2365158734","https://openalex.org/W2009313526","https://openalex.org/W2465211533","https://openalex.org/W2157969515","https://openalex.org/W129624489","https://openalex.org/W4387804095","https://openalex.org/W2767891136","https://openalex.org/W4388615774","https://openalex.org/W2137052779","https://openalex.org/W2802200505"],"abstract_inverted_index":{"The":[0,189],"Sigma":[1],"1":[2],"Receptor":[3],"(S1R)":[4],"has":[5,86],"attracted":[6],"intense":[7],"interest":[8],"as":[9,156,229,268,273],"a":[10,67,79,102,135,283,288,301],"pharmaceutical":[11],"target":[12],"for":[13,161,171,178,287,300],"various":[14],"therapeutic":[15,305],"indications,":[16],"including":[17],"the":[18,24,43,47,53,60,63,94,98,125,159,193,203,217,294],"treatment":[19],"of":[20,26,46,52,66,83,101,129,138,192,202,206,279,296,304],"neuropathic":[21],"pain":[22],"and":[23,70,105,132,164,177,182,185,247,260,271,276],"potentiation":[25],"opioid":[27],"analgesia.":[28],"Efforts":[29],"by":[30,42,158,199,211],"drug":[31,289],"developers":[32],"to":[33],"rationally":[34],"design":[35],"S1R":[36,84,131,140,214,230,239,251,298],"antagonists":[37,141,231,299],"have":[38],"been":[39],"spurred":[40],"recently":[41],"2016":[44],"publication":[45],"high-resolution":[48],"X-ray":[49,126],"crystal":[50,127],"structure":[51,128],"ligand-bound":[54],"human":[55,130,238],"S1R.":[56],"Until":[57],"now,":[58],"however,":[59],"absence":[61],"in":[62,235],"published":[64],"literature":[65],"single,":[68],"large-scale,":[69],"comprehensive":[71],"quantitative":[72],"structure\u2013activity":[73],"relationship":[74],"(QSAR)":[75],"model":[76,109,180,187,196],"that":[77,142],"encompasses":[78],"structurally":[80,145],"diverse":[81,146],"collection":[82],"ligands":[85],"impaired":[87],"rapid":[88],"progress.":[89],"To":[90],"our":[91],"best":[92],"knowledge,":[93],"present":[95],"study":[96],"represents":[97,282],"first":[99],"report":[100],"statistically":[103],"robust":[104],"highly":[106],"predictive":[107],"3D-QSAR":[108,195],"(R":[110],"2":[111,115,120],"=":[112,116,121,257],"0.92,":[113],"Q":[114],"0.62,":[117],"R":[118],"pred":[119],"0.81)":[122],"based":[123],"on":[124],"constructed":[133],"from":[134,174],"pooled":[136],"compilation":[137],"180":[139],"encompass":[143],"five":[144],"chemical":[147],"families":[148],"investigated":[149],"using":[150,234],"identical":[151],"experimental":[152],"protocols.":[153],"Best":[154],"practices,":[155],"recommended":[157],"Organization":[160],"Economic":[162],"Cooperation":[163],"Development":[165],"(OECD:":[166],"http://www.oecd.org/":[167],"),":[168],"were":[169,226,232],"adopted":[170],"pooling":[172],"data":[173],"disparate":[175],"sources":[176],"QSAR":[179],"development":[181,295],"both":[183],"internal":[184],"external":[186],"validation.":[188],"practical":[190],"utility":[191],"final":[194],"was":[197],"tested":[198,233],"virtual":[200],"screening":[201],"DrugBank":[204,220],"database":[205],"FDA":[207],"approved":[208,223,267],"drugs":[209,224,245],"supplemented":[210],"eight":[212],"reported":[213],"antagonists.":[215],"Among":[216],"top-ranked":[218],"40":[219],"hits,":[221],"four":[222],"which":[225],"previously":[227],"unknown":[228],"vitro":[236],"radiolabeled":[237],"binding":[240,252],"assays.":[241],"Of":[242],"these,":[243],"two":[244],"(diphenhydramine":[246],"phenyltoloxamine)":[248],"exhibited":[249],"potent":[250],"affinity":[253],"with":[254],"K":[255],"i":[256],"58":[258],"nM":[259],"160":[261],"nM,":[262],"respectively.":[263],"As":[264],"diphenhydramine":[265],"is":[266],"an":[269,274],"antiallergic,":[270],"phenyltoloxamine":[272],"analgesic":[275],"sedative,":[277],"each":[278],"these":[280],"compounds":[281],"viable":[284],"starting":[285],"point":[286],"discovery":[290],"campaign":[291],"aimed":[292],"at":[293],"novel":[297],"wide":[302],"range":[303],"indications.":[306]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2025-10-10T00:00:00"}