{"id":"https://openalex.org/W2918508468","doi":"https://doi.org/10.1021/acs.jcim.8b00941","title":"Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry","display_name":"Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry","publication_year":2019,"publication_date":"2019-02-28","ids":{"openalex":"https://openalex.org/W2918508468","doi":"https://doi.org/10.1021/acs.jcim.8b00941","mag":"2918508468","pmid":"https://pubmed.ncbi.nlm.nih.gov/30817167"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00941","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00941","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","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/A5066893661","display_name":"Kelly L. Damm\u2010Ganamet","orcid":"https://orcid.org/0000-0001-6377-8280"},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kelly L. Damm-Ganamet","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":"https://orcid.org/0000-0001-6377-8280","affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089267565","display_name":"Nidhi Arora","orcid":"https://orcid.org/0009-0009-6413-8432"},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nidhi Arora","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084785290","display_name":"St\u00e9phane B\u00e9cart","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephane Becart","raw_affiliation_strings":["Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003569889","display_name":"James P. Edwards","orcid":"https://orcid.org/0000-0001-6545-1193"},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James P. Edwards","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010809815","display_name":"Alec D. Lebsack","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alec D. Lebsack","raw_affiliation_strings":["Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064700163","display_name":"Heather McAllister","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Heather M. McAllister","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109959537","display_name":"Marina I. Nelen","orcid":"https://orcid.org/0000-0002-2456-7162"},"institutions":[{"id":"https://openalex.org/I4210100547","display_name":"Springhouse","ror":"https://ror.org/00y8jqa74","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210100547"]},{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marina I. Nelen","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, Welsh and McKean Roads, Spring House, Pennsylvania 19477, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, Welsh and McKean Roads, Spring House, Pennsylvania 19477, United States","institution_ids":["https://openalex.org/I4210100547","https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113525949","display_name":"Navin Rao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Navin L. Rao","raw_affiliation_strings":["Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045901551","display_name":"Lori Westover","orcid":null},"institutions":[{"id":"https://openalex.org/I4210100547","display_name":"Springhouse","ror":"https://ror.org/00y8jqa74","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210100547"]},{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lori Westover","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, Welsh and McKean Roads, Spring House, Pennsylvania 19477, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, Welsh and McKean Roads, Spring House, Pennsylvania 19477, United States","institution_ids":["https://openalex.org/I4210100547","https://openalex.org/I4210151386"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079741618","display_name":"John J. M. Wiener","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John J. M. Wiener","raw_affiliation_strings":["Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Immunology, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109358585","display_name":"Taraneh Mirzadegan","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Taraneh Mirzadegan","raw_affiliation_strings":["Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, 3210 Merryfield Row, San Diego, California 92121, United States","institution_ids":["https://openalex.org/I4210151386"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5109358585"],"corresponding_institution_ids":["https://openalex.org/I4210151386"],"apc_list":null,"apc_paid":null,"fwci":4.9992,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.95613808,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"59","issue":"5","first_page":"2046","last_page":"2062"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.991599977016449,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12867","display_name":"Advanced Biosensing Techniques and Applications","score":0.988099992275238,"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/virtual-screening","display_name":"Virtual screening","score":0.72672438621521},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6205025911331177},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.60395348072052},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5478063821792603},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5177675485610962},{"id":"https://openalex.org/keywords/lead","display_name":"Lead (geology)","score":0.4737818241119385},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.4606284201145172},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.42594262957572937},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3334307372570038},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2763366103172302},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16768759489059448},{"id":"https://openalex.org/keywords/business","display_name":"Business","score":0.08289539813995361}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.72672438621521},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6205025911331177},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.60395348072052},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5478063821792603},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5177675485610962},{"id":"https://openalex.org/C2777093003","wikidata":"https://www.wikidata.org/wiki/Q6508345","display_name":"Lead (geology)","level":2,"score":0.4737818241119385},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.4606284201145172},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.42594262957572937},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3334307372570038},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2763366103172302},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16768759489059448},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.08289539813995361},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000077329","descriptor_name":"Agammaglobulinaemia Tyrosine Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004345","descriptor_name":"Drug Industry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006684","descriptor_name":"HLA-DR Antigens","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"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":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057093","descriptor_name":"Orphan Nuclear Receptors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00941","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00941","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30817167","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30817167","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},{"id":"pmh:oai:dora:psi_26327","is_oa":false,"landing_page_url":"https://www.dora.lib4ri.ch/psi/islandora/object/psi%3A26327","pdf_url":null,"source":{"id":"https://openalex.org/S4306402574","display_name":"DORA PSI (Paul Scherrer Institute)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2802229908","host_organization_name":"Paul Scherrer Institute","host_organization_lineage":["https://openalex.org/I2802229908"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.4000000059604645,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":95,"referenced_works":["https://openalex.org/W305648487","https://openalex.org/W1891334654","https://openalex.org/W1924967798","https://openalex.org/W1969181250","https://openalex.org/W1975875968","https://openalex.org/W1980017607","https://openalex.org/W1985441886","https://openalex.org/W1985588649","https://openalex.org/W1986389899","https://openalex.org/W1990724722","https://openalex.org/W1994954913","https://openalex.org/W1998848097","https://openalex.org/W2000251753","https://openalex.org/W2008727668","https://openalex.org/W2009423060","https://openalex.org/W2012075902","https://openalex.org/W2014517366","https://openalex.org/W2015246717","https://openalex.org/W2015865604","https://openalex.org/W2016370312","https://openalex.org/W2019796661","https://openalex.org/W2019951137","https://openalex.org/W2019971393","https://openalex.org/W2020293198","https://openalex.org/W2021219188","https://openalex.org/W2025458374","https://openalex.org/W2027423337","https://openalex.org/W2028609644","https://openalex.org/W2031194866","https://openalex.org/W2031390939","https://openalex.org/W2033882981","https://openalex.org/W2035234098","https://openalex.org/W2043745393","https://openalex.org/W2043762183","https://openalex.org/W2047132220","https://openalex.org/W2052221307","https://openalex.org/W2054619593","https://openalex.org/W2055817702","https://openalex.org/W2057755795","https://openalex.org/W2061357909","https://openalex.org/W2061583504","https://openalex.org/W2062051632","https://openalex.org/W2067732724","https://openalex.org/W2071557543","https://openalex.org/W2074978477","https://openalex.org/W2075028158","https://openalex.org/W2076779488","https://openalex.org/W2078374001","https://openalex.org/W2079953901","https://openalex.org/W2082856521","https://openalex.org/W2085817863","https://openalex.org/W2089756004","https://openalex.org/W2102377211","https://openalex.org/W2106383417","https://openalex.org/W2107857115","https://openalex.org/W2127760066","https://openalex.org/W2129153475","https://openalex.org/W2130479394","https://openalex.org/W2131074917","https://openalex.org/W2132925790","https://openalex.org/W2138801995","https://openalex.org/W2142017607","https://openalex.org/W2144833234","https://openalex.org/W2145275398","https://openalex.org/W2145442626","https://openalex.org/W2146707828","https://openalex.org/W2160907977","https://openalex.org/W2171505477","https://openalex.org/W2171594021","https://openalex.org/W2172172883","https://openalex.org/W2177317049","https://openalex.org/W2274656763","https://openalex.org/W2286664339","https://openalex.org/W2318945865","https://openalex.org/W2337273834","https://openalex.org/W2341561982","https://openalex.org/W2346710580","https://openalex.org/W2400913246","https://openalex.org/W2401723086","https://openalex.org/W2408993109","https://openalex.org/W2440786981","https://openalex.org/W2467739699","https://openalex.org/W2527541313","https://openalex.org/W2558726150","https://openalex.org/W2588584019","https://openalex.org/W2590392605","https://openalex.org/W2605517795","https://openalex.org/W2762042718","https://openalex.org/W2774738748","https://openalex.org/W2784177911","https://openalex.org/W2784406062","https://openalex.org/W2804171113","https://openalex.org/W2807853761","https://openalex.org/W2912171584","https://openalex.org/W4239999531"],"related_works":["https://openalex.org/W4238897586","https://openalex.org/W435179959","https://openalex.org/W2619091065","https://openalex.org/W2059640416","https://openalex.org/W1490753184","https://openalex.org/W2284465472","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834"],"abstract_inverted_index":{"At":[0],"the":[1,8,53,63,83,94,100,125],"onset":[2],"of":[3,56,66,79,85,116],"a":[4,73,76,113],"drug":[5],"discovery":[6],"program,":[7],"goal":[9],"is":[10,138],"to":[11,51,82,97,111],"identify":[12,112],"novel":[13,67],"compounds":[14],"with":[15,75],"appropriate":[16],"chemical":[17,68],"features":[18],"that":[19,105],"can":[20,107],"be":[21,108],"taken":[22],"forward":[23],"as":[24],"lead":[25],"series.":[26,69],"Here,":[27],"we":[28],"describe":[29],"three":[30],"prospective":[31],"case":[32,71],"studies,":[33],"Bruton":[34],"Tyrosine":[35],"Kinase":[36],"(BTK),":[37],"RAR-Related":[38],"Orphan":[39],"Receptor":[40],"\u03b3":[41],"t":[42],"(ROR\u03b3t),":[43],"and":[44,87],"Human":[45],"Leukocyte":[46],"Antigen":[47],"DR":[48],"isotype":[49],"(HLA-DR)":[50],"illustrate":[52],"positive":[54],"impact":[55],"high":[57,128],"throughput":[58],"virtual":[59,101],"screening":[60],"(HTVS)":[61],"on":[62],"successful":[64],"identification":[65],"Each":[70],"represents":[72],"project":[74],"varying":[77],"degree":[78],"difficulty":[80],"due":[81],"amount":[84],"structural":[86,130],"ligand":[88,133],"information":[89],"available":[90],"internally":[91],"or":[92,132],"in":[93,99],"public":[95],"domain":[96],"utilize":[98],"screens.":[102],"We":[103],"show":[104],"HTVS":[106],"effectively":[109],"employed":[110],"diverse":[114],"set":[115],"potent":[117],"hits":[118],"for":[119,136],"each":[120],"protein":[121],"system":[122],"even":[123],"when":[124],"gold":[126],"standard,":[127],"resolution":[129],"data":[131,135],"binding":[134],"benchmarking,":[137],"not":[139],"available.":[140]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}