{"id":"https://openalex.org/W2609462956","doi":"https://doi.org/10.1021/acs.jcim.7b00137","title":"Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action","display_name":"Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action","publication_year":2017,"publication_date":"2017-04-25","ids":{"openalex":"https://openalex.org/W2609462956","doi":"https://doi.org/10.1021/acs.jcim.7b00137","mag":"2609462956","pmid":"https://pubmed.ncbi.nlm.nih.gov/28441481"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00137","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00137","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/A5064411392","display_name":"Fuqiang Ban","orcid":null},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Fuqiang Ban","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057987399","display_name":"Kush Dalal","orcid":null},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Kush Dalal","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100395264","display_name":"Huifang Li","orcid":"https://orcid.org/0000-0002-7963-3702"},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Huifang Li","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107336789","display_name":"Eric Leblanc","orcid":"https://orcid.org/0000-0003-1838-7277"},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Eric LeBlanc","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113514052","display_name":"Paul S. Rennie","orcid":null},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Paul S. Rennie","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070580886","display_name":"Artem Cherkasov","orcid":"https://orcid.org/0000-0002-1599-1439"},"institutions":[{"id":"https://openalex.org/I141945490","display_name":"University of British Columbia","ror":"https://ror.org/03rmrcq20","country_code":"CA","type":"education","lineage":["https://openalex.org/I141945490"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Artem Cherkasov","raw_affiliation_strings":["Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6"],"raw_orcid":"https://orcid.org/0000-0002-1599-1439","affiliations":[{"raw_affiliation_string":"Vancouver Prostate Centre,\rDepartment of Urologic Sciences, Faculty of Medicine, The University of British Columbia, 2660 Oak Street, Vancouver, British Columbia, Canada V6H 3Z6","institution_ids":["https://openalex.org/I141945490"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5070580886"],"corresponding_institution_ids":["https://openalex.org/I141945490"],"apc_list":null,"apc_paid":null,"fwci":10.2884,"has_fulltext":false,"cited_by_count":114,"citation_normalized_percentile":{"value":0.98714392,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"57","issue":"5","first_page":"1018","last_page":"1028"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.995199978351593,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13526","display_name":"14-3-3 protein interactions","score":0.993399977684021,"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/drug-discovery","display_name":"Drug discovery","score":0.7413711547851562},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6004832983016968},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5502323508262634},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.5191121101379395},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.503755509853363},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4891569912433624},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4693513810634613},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.45310255885124207},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4437524974346161},{"id":"https://openalex.org/keywords/computer-aided","display_name":"Computer-aided","score":0.4191073477268219},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4109656512737274},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.3727424442768097},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3448578715324402},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3151457905769348},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25269442796707153},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.25075221061706543},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.22776177525520325},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.17965981364250183},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.16998514533042908},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1531931459903717}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7413711547851562},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6004832983016968},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5502323508262634},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.5191121101379395},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.503755509853363},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4891569912433624},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4693513810634613},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.45310255885124207},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4437524974346161},{"id":"https://openalex.org/C2780727963","wikidata":"https://www.wikidata.org/wiki/Q5157368","display_name":"Computer-aided","level":2,"score":0.4191073477268219},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4109656512737274},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.3727424442768097},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3448578715324402},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3151457905769348},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25269442796707153},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.25075221061706543},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.22776177525520325},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.17965981364250183},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.16998514533042908},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1531931459903717},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","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":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","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":"D011471","descriptor_name":"Prostatic Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D011471","descriptor_name":"Prostatic Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D011471","descriptor_name":"Prostatic Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.7b00137","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00137","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:28441481","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28441481","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":[],"awards":[{"id":"https://openalex.org/G2052260643","display_name":null,"funder_award_id":"272111","funder_id":"https://openalex.org/F4320334506","funder_display_name":"Canadian Institutes of Health Research"},{"id":"https://openalex.org/G296494197","display_name":null,"funder_award_id":"SP2013-02","funder_id":"https://openalex.org/F4320319921","funder_display_name":"Prostate Cancer Canada"},{"id":"https://openalex.org/G4748666582","display_name":null,"funder_award_id":"328186","funder_id":"https://openalex.org/F4320334506","funder_display_name":"Canadian Institutes of Health Research"},{"id":"https://openalex.org/G7390675377","display_name":null,"funder_award_id":"11496001","funder_id":"https://openalex.org/F4320306078","funder_display_name":"U.S. Department of Defense"}],"funders":[{"id":"https://openalex.org/F4320306078","display_name":"U.S. Department of Defense","ror":"https://ror.org/0447fe631"},{"id":"https://openalex.org/F4320310747","display_name":"Movember Foundation","ror":"https://ror.org/040eybd64"},{"id":"https://openalex.org/F4320319921","display_name":"Prostate Cancer Canada","ror":"https://ror.org/03p641z80"},{"id":"https://openalex.org/F4320334506","display_name":"Canadian Institutes of Health Research","ror":"https://ror.org/01gavpb45"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":71,"referenced_works":["https://openalex.org/W566092241","https://openalex.org/W913702437","https://openalex.org/W1500036797","https://openalex.org/W1521626043","https://openalex.org/W1653739410","https://openalex.org/W1757990252","https://openalex.org/W1854810044","https://openalex.org/W1905631127","https://openalex.org/W1966681846","https://openalex.org/W1970651561","https://openalex.org/W1981652396","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1986385964","https://openalex.org/W1988744515","https://openalex.org/W1992583240","https://openalex.org/W1999519914","https://openalex.org/W2009423060","https://openalex.org/W2018556051","https://openalex.org/W2025006523","https://openalex.org/W2031441006","https://openalex.org/W2033757486","https://openalex.org/W2053273553","https://openalex.org/W2053535211","https://openalex.org/W2054422997","https://openalex.org/W2055332480","https://openalex.org/W2055410245","https://openalex.org/W2055610345","https://openalex.org/W2057633968","https://openalex.org/W2058786468","https://openalex.org/W2059097089","https://openalex.org/W2060365395","https://openalex.org/W2061843861","https://openalex.org/W2069506489","https://openalex.org/W2070517005","https://openalex.org/W2071717945","https://openalex.org/W2072682248","https://openalex.org/W2074978477","https://openalex.org/W2084637523","https://openalex.org/W2090338420","https://openalex.org/W2099538400","https://openalex.org/W2102377211","https://openalex.org/W2107063279","https://openalex.org/W2108955823","https://openalex.org/W2112101018","https://openalex.org/W2112411768","https://openalex.org/W2121098984","https://openalex.org/W2125734519","https://openalex.org/W2128199503","https://openalex.org/W2131523466","https://openalex.org/W2154670681","https://openalex.org/W2175130792","https://openalex.org/W2181283187","https://openalex.org/W2261870911","https://openalex.org/W2271989793","https://openalex.org/W2274656763","https://openalex.org/W2325391880","https://openalex.org/W2325811289","https://openalex.org/W2332173011","https://openalex.org/W2377422330","https://openalex.org/W2402258526","https://openalex.org/W2404459885","https://openalex.org/W2431521472","https://openalex.org/W2511847589","https://openalex.org/W2515097834","https://openalex.org/W2518838044","https://openalex.org/W2528347464","https://openalex.org/W2553944050","https://openalex.org/W2593632281","https://openalex.org/W3175318380","https://openalex.org/W4242372416"],"related_works":["https://openalex.org/W2366107444","https://openalex.org/W4388145910","https://openalex.org/W2381570729","https://openalex.org/W2043558654","https://openalex.org/W4225792090","https://openalex.org/W2090863707","https://openalex.org/W4385741417","https://openalex.org/W4285201319","https://openalex.org/W2127264463","https://openalex.org/W2764191054"],"abstract_inverted_index":{"Small-molecule":[0],"drug":[1,67,139,149,221,254],"design":[2,68],"is":[3],"a":[4,81,138,144,148,154,180,191],"complex":[5],"and":[6,14,34,45,51,54,63,100,106,120,125,185,223,237,260],"iterative":[7],"decision-making":[8],"process":[9],"relying":[10],"on":[11,91],"pre-existing":[12],"knowledge":[13],"driven":[15],"by":[16],"experimental":[17,124,175],"data.":[18],"Low-molecular-weight":[19],"chemicals":[20],"represent":[21],"an":[22,164,172,217,242],"attractive":[23],"therapeutic":[24],"option,":[25],"as":[26,41,43],"they":[27],"are":[28],"readily":[29],"accessible":[30],"to":[31,85,94,104,113,121,128,134,177,220,252],"organic":[32],"synthesis":[33],"can":[35,48,246],"easily":[36],"be":[37,49,247],"characterized.1":[38],"Their":[39],"potency":[40],"well":[42],"pharmacokinetic":[44],"pharmacodynamic":[46],"properties":[47,116],"systematically":[50,122],"rationally":[52],"investigated":[53],"ultimately":[55],"optimized":[56],"via":[57],"expert":[58],"science":[59],"behind":[60],"medicinal":[61],"chemistry":[62],"methods":[64],"of":[65,83,109,117,137,147,166,174,183,194,214,226],"computer-aided":[66],"(CADD).":[69],"In":[70],"recent":[71],"years,":[72],"significant":[73],"advances":[74],"in":[75,153,198,204,229,257],"molecular":[76,168],"modeling":[77,169],"techniques":[78,170],"have":[79],"afforded":[80],"variety":[82],"tools":[84,176],"effectively":[86],"identify":[87],"potential":[88],"binding":[89,102],"pockets":[90],"prospective":[92],"targets,":[93],"map":[95],"key":[96],"interactions":[97],"between":[98],"ligands":[99],"their":[101],"sites,":[103],"construct":[105],"assess":[107],"energetics":[108],"the":[110,135,199,212,224,234],"resulting":[111],"complexes,":[112],"predict":[114],"ADMET":[115],"candidate":[118],"compounds,":[119],"analyze":[123],"computational":[126],"data":[127],"derive":[129],"meaningful":[130],"structure-activity":[131],"relationships":[132],"leading":[133],"creation":[136],"candidate.":[140],"This":[141,209],"Perspective":[142],"describes":[143],"real":[145],"case":[146],"discovery":[150,255],"campaign":[151],"accomplished":[152],"relatively":[155],"short":[156],"time":[157],"with":[158,171,190,249],"limited":[159],"resources.":[160],"The":[161],"study":[162],"integrated":[163],"arsenal":[165],"available":[167],"array":[173],"successfully":[178],"develop":[179],"novel":[181,192],"class":[182],"potent":[184],"selective":[186],"androgen":[187],"receptor":[188],"inhibitors":[189],"mode":[193],"action.":[195],"It":[196],"resulted":[197],"largest":[200],"academic":[201],"licensing":[202],"deal":[203],"Canadian":[205],"history,":[206],"totaling":[207],"$142M.":[208],"project":[210,245],"exemplifies":[211],"importance":[213],"team":[215],"science,":[216],"integrative":[218],"approach":[219],"discovery,":[222],"use":[225],"best":[227,238],"practices":[228,239],"CADD.":[230],"We":[231],"posit":[232],"that":[233],"lessons":[235],"learned":[236],"for":[240],"executing":[241],"effective":[243],"CADD":[244],"applied,":[248],"similar":[250],"success,":[251],"many":[253],"projects":[256],"both":[258],"academia":[259],"industry.":[261]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":21},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":17},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":14},{"year":2018,"cited_by_count":14},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}
