{"id":"https://openalex.org/W2010865240","doi":"https://doi.org/10.1186/1471-2105-15-143","title":"Efficient discovery of responses of proteins to compounds using active learning","display_name":"Efficient discovery of responses of proteins to compounds using active learning","publication_year":2014,"publication_date":"2014-05-16","ids":{"openalex":"https://openalex.org/W2010865240","doi":"https://doi.org/10.1186/1471-2105-15-143","mag":"2010865240","pmid":"https://pubmed.ncbi.nlm.nih.gov/24884564"},"language":"en","primary_location":{"id":"doi:10.1186/1471-2105-15-143","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-15-143","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-15-143","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-15-143","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5084941245","display_name":"Joshua Kangas","orcid":"https://orcid.org/0000-0002-6742-5113"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joshua D Kangas","raw_affiliation_strings":["Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA, 15213, USA","Lane Center for Computational Biology, Carnegie Mellon University,Pittsburgh,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA, 15213, USA","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University,Pittsburgh,USA","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029328053","display_name":"Armaghan W. Naik","orcid":"https://orcid.org/0000-0002-7844-2832"},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Armaghan W Naik","raw_affiliation_strings":["Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA, 15213, USA","Lane Center for Computational Biology, Carnegie Mellon University,Pittsburgh,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA, 15213, USA","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University,Pittsburgh,USA","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061773929","display_name":"Robert F. Murphy","orcid":"https://orcid.org/0000-0003-0358-901X"},"institutions":[{"id":"https://openalex.org/I161046081","display_name":"University of Freiburg","ror":"https://ror.org/0245cg223","country_code":"DE","type":"education","lineage":["https://openalex.org/I161046081"]},{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["DE","US"],"is_corresponding":true,"raw_author_name":"Robert F Murphy","raw_affiliation_strings":["Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave,, Pittsburgh, PA 15213, USA. murphy@cmu.edu","Lane Center for Computational Biology, Carnegie Mellon University, Pittsburgh, USA","Freiburg Institute for Advanced Studies and Faculty of Biology, Albert Ludwig University, Freiburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University, 5000 Forbes Ave,, Pittsburgh, PA 15213, USA. murphy@cmu.edu","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"Lane Center for Computational Biology, Carnegie Mellon University, Pittsburgh, USA","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"Freiburg Institute for Advanced Studies and Faculty of Biology, Albert Ludwig University, Freiburg, Germany","institution_ids":["https://openalex.org/I161046081"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5061773929"],"corresponding_institution_ids":["https://openalex.org/I161046081","https://openalex.org/I74973139"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":3.6716,"has_fulltext":true,"cited_by_count":47,"citation_normalized_percentile":{"value":0.92984314,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"143","last_page":"143"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9379000067710876,"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":0.9379000067710876,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.0066999997943639755,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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":0.00570000009611249,"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/pubchem","display_name":"PubChem","score":0.9263834953308105},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7781969308853149},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6918359994888306},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6521972417831421},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5446817278862},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.5415748357772827},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.5359305739402771},{"id":"https://openalex.org/keywords/active-learning","display_name":"Active learning (machine learning)","score":0.5129806399345398},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.45435842871665955},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4490877687931061},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44780197739601135},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.37718909978866577},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2801966965198517},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.22888219356536865},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.21030297875404358}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9263834953308105},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7781969308853149},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6918359994888306},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6521972417831421},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5446817278862},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5415748357772827},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.5359305739402771},{"id":"https://openalex.org/C77967617","wikidata":"https://www.wikidata.org/wiki/Q4677561","display_name":"Active learning (machine learning)","level":2,"score":0.5129806399345398},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.45435842871665955},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4490877687931061},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44780197739601135},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37718909978866577},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2801966965198517},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.22888219356536865},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21030297875404358},{"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/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"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":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":6,"locations":[{"id":"doi:10.1186/1471-2105-15-143","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-15-143","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-15-143","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},{"id":"pmid:24884564","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24884564","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":"BMC bioinformatics","raw_type":null},{"id":"pmh:oai:figshare.com:article/6702095","is_oa":true,"landing_page_url":"https://figshare.com/articles/journal_contribution/Efficient_discovery_of_responses_of_proteins_to_compounds_using_active_learning_/6702095","pdf_url":"https://figshare.com/articles/Efficient_discovery_of_responses_of_proteins_to_compounds_using_active_learning_/6702095","source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:repository.cmu.edu:cbd-1023","is_oa":true,"landing_page_url":"http://repository.cmu.edu/cbd/34","pdf_url":null,"source":{"id":"https://openalex.org/S4306400668","display_name":"Research Showcase @ Carnegie Mellon University (Carnegie Mellon University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I74973139","host_organization_name":"Carnegie Mellon University","host_organization_lineage":["https://openalex.org/I74973139"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computational Biology Department","raw_type":"text"},{"id":"pmh:oai:europepmc.org:3022866","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4030446","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"doi:10.1184/r1/6702095.v1","is_oa":true,"landing_page_url":"https://doi.org/10.1184/r1/6702095.v1","pdf_url":null,"source":{"id":"https://openalex.org/S7407050927","display_name":"KiltHub Repository","issn_l":null,"issn":[],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1186/1471-2105-15-143","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-15-143","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-15-143","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4591649018","display_name":null,"funder_award_id":"EB009403","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G5788981491","display_name":null,"funder_award_id":"GM075205","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7306899482","display_name":null,"funder_award_id":"T32 EB009403","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2010865240.pdf","grobid_xml":"https://content.openalex.org/works/W2010865240.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1536886974","https://openalex.org/W1541824660","https://openalex.org/W1590983731","https://openalex.org/W1601495365","https://openalex.org/W1985570405","https://openalex.org/W2005817231","https://openalex.org/W2026909852","https://openalex.org/W2026910177","https://openalex.org/W2034475831","https://openalex.org/W2046581055","https://openalex.org/W2049961577","https://openalex.org/W2063978378","https://openalex.org/W2068014407","https://openalex.org/W2078653892","https://openalex.org/W2081741745","https://openalex.org/W2085313140","https://openalex.org/W2098009642","https://openalex.org/W2112208320","https://openalex.org/W2115305054","https://openalex.org/W2119862467","https://openalex.org/W2121780366","https://openalex.org/W2125079066","https://openalex.org/W2129014109","https://openalex.org/W2135046866","https://openalex.org/W2136636278","https://openalex.org/W2138512826","https://openalex.org/W2154480514","https://openalex.org/W2163076211","https://openalex.org/W2164353258","https://openalex.org/W2165618135","https://openalex.org/W2166311977","https://openalex.org/W2168158291","https://openalex.org/W2171671120","https://openalex.org/W2216045586"],"related_works":["https://openalex.org/W1990683923","https://openalex.org/W2151971404","https://openalex.org/W2770765812","https://openalex.org/W2001424887","https://openalex.org/W4289831056","https://openalex.org/W2676236916","https://openalex.org/W4386823632","https://openalex.org/W2948065550","https://openalex.org/W2114704115","https://openalex.org/W4384827289"],"abstract_inverted_index":{"BACKGROUND:":[0],"Drug":[1],"discovery":[2],"and":[3,91,108,113,146],"development":[4,36],"has":[5,41],"been":[6,42],"aided":[7],"by":[8,80,104,124,137],"high":[9],"throughput":[10],"screening":[11],"methods":[12,73,134,196],"that":[13,103,178],"detect":[14],"compound":[15,190],"effects":[16,29,53,191,213],"on":[17,223],"a":[18,127,141,215,224],"single":[19],"target.":[20],"However,":[21],"when":[22],"using":[23,92,110,114,140],"focused":[24],"initial":[25],"screening,":[26],"undesirable":[27],"secondary":[28,63],"are":[30,198],"often":[31],"detected":[32],"late":[33],"in":[34,55,163],"the":[35,56,59,100,151,164,173,212],"process":[37],"after":[38,168],"significant":[39],"investment":[40],"made.":[43],"An":[44,155],"alternative":[45],"approach":[46,78],"would":[47],"be":[48,122,182],"to":[49,88,94,184,201],"screen":[50],"against":[51],"undesired":[52],"early":[54],"process,":[57],"but":[58],"number":[60,217,226],"of":[61,130,143,157,160,172,189,214,218,227],"possible":[62,131],"targets":[64,107],"makes":[65],"this":[66,76],"prohibitively":[67],"expensive.":[68],"RESULTS:":[69],"This":[70],"paper":[71],"describes":[72],"for":[74,84,99,210],"making":[75],"global":[77],"practical":[79],"constructing":[81],"predictive":[82],"models":[83,120],"many":[85,89],"target":[86],"responses":[87],"compounds":[90,109,148,219],"them":[93],"guide":[95],"experimentation.":[96],"We":[97],"demonstrate":[98],"first":[101],"time":[102],"jointly":[105],"modeling":[106],"descriptive":[111],"features":[112],"active":[115,179],"machine":[116],"learning":[117,180],"methods,":[118],"accurate":[119],"can":[121,181],"built":[123],"doing":[125],"only":[126,170],"small":[128],"fraction":[129],"experiments.":[132],"The":[133,195],"were":[135,166],"evaluated":[136],"computational":[138],"experiments":[139],"dataset":[142,165],"177":[144],"assays":[145],"20,000":[147],"constructed":[149],"from":[150],"PubChem":[152],"database.":[153],"CONCLUSIONS:":[154],"average":[156],"nearly":[158],"60%":[159],"all":[161],"hits":[162],"found":[167],"exploring":[169],"3%":[171],"experimental":[174],"space":[175],"which":[176],"suggests":[177],"used":[183],"enable":[185],"more":[186],"complete":[187],"characterization":[188],"than":[192],"otherwise":[193],"affordable.":[194],"described":[197],"also":[199],"likely":[200],"find":[202],"widespread":[203],"application":[204],"outside":[205],"drug":[206],"discovery,":[207],"such":[208],"as":[209],"characterizing":[211],"large":[216,225],"or":[220,229],"inhibitory":[221],"RNAs":[222],"cell":[228],"tissue":[230],"phenotypes.":[231]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}