{"id":"https://openalex.org/W2007253599","doi":"https://doi.org/10.1021/ci0502808","title":"Novel Statistical Approach for Primary High-Throughput Screening Hit Selection","display_name":"Novel Statistical Approach for Primary High-Throughput Screening Hit Selection","publication_year":2005,"publication_date":"2005-10-14","ids":{"openalex":"https://openalex.org/W2007253599","doi":"https://doi.org/10.1021/ci0502808","mag":"2007253599","pmid":"https://pubmed.ncbi.nlm.nih.gov/16309285"},"language":"en","primary_location":{"id":"doi:10.1021/ci0502808","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0502808","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/A5088513476","display_name":"S. Frank Yan","orcid":"https://orcid.org/0000-0002-9121-9694"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"S. Frank Yan","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121","Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, USA. syan@gnf.org"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121","institution_ids":["https://openalex.org/I127128434"]},{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121, USA. syan@gnf.org","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017602147","display_name":"Hayk Asatryan","orcid":"https://orcid.org/0000-0001-5631-4779"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hayk Asatryan","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100337132","display_name":"Jing Li","orcid":"https://orcid.org/0000-0003-4602-3227"},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jing Li","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121","institution_ids":["https://openalex.org/I127128434"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108384814","display_name":"Yingyao Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I127128434","display_name":"Genomics Institute of the Novartis Research Foundation","ror":"https://ror.org/017136v53","country_code":"US","type":"facility","lineage":["https://openalex.org/I127128434","https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yingyao Zhou","raw_affiliation_strings":["Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121"],"affiliations":[{"raw_affiliation_string":"Genomics Institute of the Novartis Research Foundation, 10675 John Jay Hopkins Drive, San Diego, California 92121","institution_ids":["https://openalex.org/I127128434"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5088513476"],"corresponding_institution_ids":["https://openalex.org/I127128434"],"apc_list":null,"apc_paid":null,"fwci":3.8649,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.93105179,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"45","issue":"6","first_page":"1784","last_page":"1790"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9901999831199646,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.986299991607666,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6995006203651428},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.6693652272224426},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.6642106771469116},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.6589927077293396},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5766670107841492},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4618816077709198},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.45350930094718933},{"id":"https://openalex.org/keywords/screening-techniques","display_name":"Screening techniques","score":0.4492562413215637},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.4398009181022644},{"id":"https://openalex.org/keywords/primary","display_name":"Primary (astronomy)","score":0.42369553446769714},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4150896370410919},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3107781410217285},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1771034300327301},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0715729296207428},{"id":"https://openalex.org/keywords/telecommunications","display_name":"Telecommunications","score":0.06732076406478882}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6995006203651428},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.6693652272224426},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.6642106771469116},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.6589927077293396},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5766670107841492},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4618816077709198},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.45350930094718933},{"id":"https://openalex.org/C2909335157","wikidata":"https://www.wikidata.org/wiki/Q17162809","display_name":"Screening techniques","level":2,"score":0.4492562413215637},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.4398009181022644},{"id":"https://openalex.org/C2777977315","wikidata":"https://www.wikidata.org/wiki/Q7243056","display_name":"Primary (astronomy)","level":2,"score":0.42369553446769714},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4150896370410919},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3107781410217285},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1771034300327301},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0715729296207428},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.06732076406478882},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","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/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"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/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003627","descriptor_name":"Data Interpretation, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0502808","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0502808","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:16309285","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16309285","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":[{"score":0.5600000023841858,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W82186612","https://openalex.org/W155109449","https://openalex.org/W1487233798","https://openalex.org/W1594341127","https://openalex.org/W1603378597","https://openalex.org/W1607762855","https://openalex.org/W1608885177","https://openalex.org/W1969889522","https://openalex.org/W1970651561","https://openalex.org/W1972932793","https://openalex.org/W1977808358","https://openalex.org/W1991001144","https://openalex.org/W1995089537","https://openalex.org/W2001949937","https://openalex.org/W2004495400","https://openalex.org/W2016058443","https://openalex.org/W2024230958","https://openalex.org/W2032012679","https://openalex.org/W2042371598","https://openalex.org/W2049241863","https://openalex.org/W2057280422","https://openalex.org/W2059556517","https://openalex.org/W2060880753","https://openalex.org/W2090863707","https://openalex.org/W2108356816","https://openalex.org/W2110065044","https://openalex.org/W2127287358","https://openalex.org/W2161387593","https://openalex.org/W2162195177","https://openalex.org/W2162424885","https://openalex.org/W2792455800","https://openalex.org/W4229954146"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2354872674","https://openalex.org/W3150498631","https://openalex.org/W2359902774","https://openalex.org/W1519879345","https://openalex.org/W2371195977","https://openalex.org/W2001962957"],"abstract_inverted_index":{"The":[0],"standard":[1,77],"activity":[2],"threshold-based":[3],"method":[4,80],"(the":[5],"\"top":[6,78],"X\"":[7,79],"approach),":[8],"currently":[9],"widely":[10],"used":[11],"in":[12,97],"the":[13,35,76,94],"high-throughput":[14],"screening":[15,42,53],"(HTS)":[16],"data":[17],"analysis,":[18],"is":[19],"ineffective":[20],"at":[21],"identifying":[22],"good-quality":[23],"hits.":[24],"We":[25],"have":[26],"proposed":[27],"a":[28,41,69],"novel":[29],"knowledge-based":[30],"statistical":[31],"approach,":[32],"driven":[33],"by":[34],"hidden":[36],"structure-activity":[37],"relationship":[38],"(SAR)":[39],"within":[40],"library,":[43],"for":[44],"primary":[45],"hit":[46],"selection.":[47],"Application":[48],"to":[49,75,83],"an":[50],"in-house":[51],"ultrahigh-throughput":[52],"(uHTS)":[54],"campaign":[55],"has":[56],"demonstrated":[57],"it":[58],"can":[59],"directly":[60],"identify":[61],"active":[62],"scaffolds":[63],"containing":[64],"valuable":[65],"SAR":[66],"information":[67],"with":[68],"greatly":[70],"improved":[71],"confirmation":[72],"rate":[73],"compared":[74],"(from":[81],"55%":[82],"85%).":[84],"This":[85],"approach":[86],"may":[87],"help":[88],"produce":[89],"high-quality":[90],"leads":[91],"and":[92],"expedite":[93],"hit-to-lead":[95],"process":[96],"drug":[98],"discovery.":[99]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}