{"id":"https://openalex.org/W2489988882","doi":"https://doi.org/10.1021/acs.jcim.6b00244","title":"Data-Driven Derivation of an \u201cInformer Compound Set\u201d for Improved Selection of Active Compounds in High-Throughput Screening","display_name":"Data-Driven Derivation of an \u201cInformer Compound Set\u201d for Improved Selection of Active Compounds in High-Throughput Screening","publication_year":2016,"publication_date":"2016-08-03","ids":{"openalex":"https://openalex.org/W2489988882","doi":"https://doi.org/10.1021/acs.jcim.6b00244","mag":"2489988882","pmid":"https://pubmed.ncbi.nlm.nih.gov/27487177"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00244","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00244","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","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.17863/cam.5914","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5060257862","display_name":"Shardul Paricharak","orcid":null},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["CH","GB","NL"],"is_corresponding":false,"raw_author_name":"Shardul Paricharak","raw_affiliation_strings":["Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, United Kingdom","Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4056 Basel, Switzerland","Division\rof Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O.\rBox 9502, 2300 RA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, United Kingdom","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996"]},{"raw_affiliation_string":"Division\rof Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O.\rBox 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337","https://openalex.org/I4210133171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065525958","display_name":"Adriaan P. IJzerman","orcid":"https://orcid.org/0000-0002-1182-2259"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]},{"id":"https://openalex.org/I4210133171","display_name":"Centre for Human Drug Research","ror":"https://ror.org/044hshx49","country_code":"NL","type":"facility","lineage":["https://openalex.org/I4210133171"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Adriaan P. IJzerman","raw_affiliation_strings":["Division\rof Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O.\rBox 9502, 2300 RA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division\rof Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, P.O.\rBox 9502, 2300 RA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337","https://openalex.org/I4210133171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009211876","display_name":"Jeremy L. Jenkins","orcid":"https://orcid.org/0000-0001-9795-0771"},"institutions":[{"id":"https://openalex.org/I4210091800","display_name":"Pathways Behavioral Services","ror":"https://ror.org/00frxwd04","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210091800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeremy L. Jenkins","raw_affiliation_strings":["Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I4210091800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre\rfor Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5059360993","display_name":"Florian Nigsch","orcid":"https://orcid.org/0000-0002-2919-8749"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Florian Nigsch","raw_affiliation_strings":["Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4056 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Developmental & Molecular Pathways, Novartis Institutes for BioMedical Research, Novartis Pharma AG, Novartis Campus, 4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5026643759","https://openalex.org/A5059360993"],"corresponding_institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":3.5863,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.93280838,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"56","issue":"9","first_page":"1622","last_page":"1630"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9966999888420105,"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"}},{"id":"https://openalex.org/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9545999765396118,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.9485759735107422},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.793773353099823},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6594061851501465},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.6457130908966064},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6238662004470825},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.5331690907478333},{"id":"https://openalex.org/keywords/relevance","display_name":"Relevance (law)","score":0.5053651928901672},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4828691780567169},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.46503135561943054},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35155344009399414},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.34151536226272583},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3347482681274414},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2665526270866394},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.24662742018699646},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.21659094095230103},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19357368350028992}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9485759735107422},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.793773353099823},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6594061851501465},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.6457130908966064},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6238662004470825},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.5331690907478333},{"id":"https://openalex.org/C158154518","wikidata":"https://www.wikidata.org/wiki/Q7310970","display_name":"Relevance (law)","level":2,"score":0.5053651928901672},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4828691780567169},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.46503135561943054},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35155344009399414},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.34151536226272583},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3347482681274414},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2665526270866394},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.24662742018699646},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21659094095230103},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19357368350028992},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","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},{"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/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","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},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.6b00244","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00244","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:27487177","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27487177","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:oak.novartis.com:29154","is_oa":false,"landing_page_url":"https://oak.novartis.com/29154/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400709","display_name":"The Novartis Repository (Novartis)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1283582996","host_organization_name":"Novartis (Switzerland)","host_organization_lineage":["https://openalex.org/I1283582996"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/260761","is_oa":false,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/260761","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},{"id":"doi:10.17863/cam.5914","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.5914","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"JournalArticle"}],"best_oa_location":{"id":"doi:10.17863/cam.5914","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.5914","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"JournalArticle"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G300669198","display_name":null,"funder_award_id":"NWO-017.009-065","funder_id":"https://openalex.org/F4320321800","funder_display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek"}],"funders":[{"id":"https://openalex.org/F4320307778","display_name":"Novartis","ror":"https://ror.org/02f9zrr09"},{"id":"https://openalex.org/F4320321800","display_name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","ror":"https://ror.org/04jsz6e67"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1965269517","https://openalex.org/W1967019899","https://openalex.org/W1970651561","https://openalex.org/W1976526581","https://openalex.org/W1991238353","https://openalex.org/W1997833081","https://openalex.org/W2002925793","https://openalex.org/W2007953805","https://openalex.org/W2008127220","https://openalex.org/W2018055814","https://openalex.org/W2021379114","https://openalex.org/W2029112828","https://openalex.org/W2037849836","https://openalex.org/W2039749139","https://openalex.org/W2042110087","https://openalex.org/W2045721491","https://openalex.org/W2046344452","https://openalex.org/W2046588282","https://openalex.org/W2050081822","https://openalex.org/W2053355118","https://openalex.org/W2055955780","https://openalex.org/W2059664977","https://openalex.org/W2060531713","https://openalex.org/W2064963922","https://openalex.org/W2070163108","https://openalex.org/W2071234745","https://openalex.org/W2074682587","https://openalex.org/W2095367953","https://openalex.org/W2096560421","https://openalex.org/W2101234009","https://openalex.org/W2107081909","https://openalex.org/W2119512897","https://openalex.org/W2146513978","https://openalex.org/W2151023586","https://openalex.org/W2152917871","https://openalex.org/W2167960276","https://openalex.org/W2171955717","https://openalex.org/W2196714401","https://openalex.org/W2273821489","https://openalex.org/W2318935314","https://openalex.org/W2548061775","https://openalex.org/W2911964244","https://openalex.org/W2950212815"],"related_works":["https://openalex.org/W2085398335","https://openalex.org/W2489988882","https://openalex.org/W2736776555","https://openalex.org/W2751649706","https://openalex.org/W2614037532","https://openalex.org/W2904721986","https://openalex.org/W2811096937","https://openalex.org/W2112208320","https://openalex.org/W580487332","https://openalex.org/W2551232629"],"abstract_inverted_index":{"Despite":[0],"the":[1,22,43,62,155,177,235,282,285,288],"usefulness":[2],"of":[3,24,27,34,74,82,111,132,161,167,173,180,237,264,284,287],"high-throughput":[4],"screening":[5,18,23,35,63,204],"(HTS)":[6],"in":[7,85,120,205,216,219,231],"drug":[8],"discovery,":[9],"for":[10,45,58,65,164,170,200,248,291],"some":[11],"systems,":[12],"low":[13],"assay":[14,112],"throughput":[15],"or":[16],"high":[17],"cost":[19],"can":[20,50,197],"prohibit":[21],"large":[25],"numbers":[26],"compounds.":[28],"In":[29],"such":[30],"cases,":[31],"iterative":[32],"cycles":[33],"involving":[36],"active":[37,83],"learning":[38],"(AL)":[39],"are":[40,246],"employed,":[41],"creating":[42],"need":[44],"smaller":[46,181],"\"informer":[47],"sets\"":[48],"that":[49,154,187,270],"be":[51,198],"routinely":[52],"screened":[53],"to":[54,139,212,241,261,281],"build":[55],"predictive":[56],"models":[57],"selecting":[59],"compounds":[60,84,105,238],"from":[61,192],"collection":[64],"follow-up":[66,182,220],"screens.":[67,183],"Here,":[68],"we":[69,88,185],"present":[70],"a":[71,108,213,262],"data-driven":[72],"derivation":[73],"an":[75,188,206],"informer":[76,115,189,227],"compound":[77,116],"set":[78,117,190,228,257,290],"with":[79,145,250],"improved":[80,169],"predictivity":[81],"HTS,":[86],"and":[87,106,125,135,255],"validate":[89],"its":[90],"benefit":[91],"over":[92,129],"randomly":[93,140],"selected":[94,141],"training":[95,142,289],"sets":[96,249],"on":[97,234],"46":[98,174],"PubChem":[99],"assays":[100,131],"comprising":[101],"at":[102],"least":[103],"300,000":[104],"covering":[107],"wide":[109],"range":[110],"biology.":[113],"The":[114,226],"showed":[118,153,186],"improvement":[119,215],"BEDROC(\u03b1":[121,156],"=":[122,157],"100),":[123,158],"PRAUC,":[124],"ROCAUC":[126],"values":[127],"averaged":[128],"all":[130,144],"0.024,":[133],"0.014,":[134],"0.016,":[136],"respectively,":[137],"compared":[138],"sets,":[143],"paired":[146],"t-test":[147],"p-values":[148],"<10(-15).":[149],"A":[150],"per-assay":[151],"assessment":[152],"which":[159],"is":[160,229,258],"particular":[162],"relevance":[163],"early":[165],"retrieval":[166],"actives,":[168],"38":[171],"out":[172],"assays,":[175],"increasing":[176],"success":[178],"rate":[179],"Overall,":[184],"derived":[191],"historical":[193],"HTS":[194],"activity":[195],"data":[196],"employed":[199],"routine":[201],"small-scale":[202],"exploratory":[203],"assay-agnostic":[207],"fashion.":[208],"This":[209],"approach":[210],"led":[211],"consistent":[214],"hit":[217],"rates":[218],"screens":[221],"without":[222],"compromising":[223],"scaffold":[224],"retrieval.":[225],"adjustable":[230],"size":[232],"depending":[233],"number":[236],"one":[239],"intends":[240],"screen,":[242],"as":[243],"performance":[244],"gains":[245],"realized":[247],"more":[251],"than":[252],"3,000":[253],"compounds,":[254],"this":[256],"therefore":[259],"applicable":[260],"variety":[263],"situations.":[265],"Finally,":[266],"our":[267],"results":[268],"indicate":[269],"random":[271],"sampling":[272],"may":[273],"not":[274],"adequately":[275],"cover":[276],"descriptor":[277],"space,":[278],"drawing":[279],"attention":[280],"importance":[283],"composition":[286],"predicting":[292],"actives.":[293]},"counts_by_year":[{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}