{"id":"https://openalex.org/W2140877498","doi":"https://doi.org/10.1021/ci800164u","title":"Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening","display_name":"Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening","publication_year":2008,"publication_date":"2008-11-05","ids":{"openalex":"https://openalex.org/W2140877498","doi":"https://doi.org/10.1021/ci800164u","mag":"2140877498","pmid":"https://pubmed.ncbi.nlm.nih.gov/18983143"},"language":"en","primary_location":{"id":"doi:10.1021/ci800164u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800164u","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/A5060419102","display_name":"Kirk A. Simmons","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Kirk Simmons","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015875044","display_name":"John B. Kinney","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John Kinney","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105551465","display_name":"A. J. Owens","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aaron Owens","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111690070","display_name":"Daniel A. Kleier","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel A. Kleier","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053090608","display_name":"Karen M. Bloch","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Karen Bloch","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030594103","display_name":"Dave Argentar","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dave Argentar","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028298754","display_name":"Alicia Walsh","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alicia Walsh","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030863316","display_name":"Ganesh Vaidyanathan","orcid":"https://orcid.org/0000-0003-1856-2012"},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]},{"id":"https://openalex.org/I4210142568","display_name":"Quantum Leap Innovations (United States)","ror":"https://ror.org/03w7dtv60","country_code":"US","type":"company","lineage":["https://openalex.org/I4210142568"]},{"id":"https://openalex.org/I72816309","display_name":"Drexel University","ror":"https://ror.org/04bdffz58","country_code":"US","type":"education","lineage":["https://openalex.org/I72816309"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ganesh Vaidyanathan","raw_affiliation_strings":["Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Simmons Consulting, 52 Windybush Way, Titusville, New Jersey 08560, DuPont Stine Haskell Research Laboratories, 1090 Elkton Road, Newark, Delaware 19711, DuPont Engineering Research and Technology, POB 80249, Wilmington, Delaware 19880, Drexel University, 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, Sun Edge, LLC, 147 Tuckahoe Lane, Bear, Delaware 19701, and Quantum Leap Innovations, 3 Innovation Way, Suite 100, Newark, Delaware 19711","institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5060419102"],"corresponding_institution_ids":["https://openalex.org/I1316910977","https://openalex.org/I4210142568","https://openalex.org/I72816309"],"apc_list":null,"apc_paid":null,"fwci":3.1468,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.91606964,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"48","issue":"11","first_page":"2196","last_page":"2206"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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":0.9991999864578247,"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":0.9513000249862671,"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/T13937","display_name":"Genetics, Bioinformatics, and Biomedical Research","score":0.9501000046730042,"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/computer-science","display_name":"Computer science","score":0.7587510347366333},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6988677978515625},{"id":"https://openalex.org/keywords/decision-tree","display_name":"Decision tree","score":0.6292634606361389},{"id":"https://openalex.org/keywords/ensemble-learning","display_name":"Ensemble learning","score":0.6231572031974792},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5694276094436646},{"id":"https://openalex.org/keywords/vendor","display_name":"Vendor","score":0.5625670552253723},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.5406595468521118},{"id":"https://openalex.org/keywords/ensemble-forecasting","display_name":"Ensemble forecasting","score":0.451751172542572},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.41160574555397034},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34909725189208984}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7587510347366333},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6988677978515625},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.6292634606361389},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.6231572031974792},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5694276094436646},{"id":"https://openalex.org/C2777338717","wikidata":"https://www.wikidata.org/wiki/Q1762621","display_name":"Vendor","level":2,"score":0.5625670552253723},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5406595468521118},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.451751172542572},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.41160574555397034},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34909725189208984},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","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/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0}],"mesh":[{"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":"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":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003663","descriptor_name":"Decision Trees","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800164u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800164u","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:18983143","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18983143","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.5099999904632568}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1515620500","https://openalex.org/W1597224949","https://openalex.org/W1643472363","https://openalex.org/W1970202530","https://openalex.org/W1972935024","https://openalex.org/W1977405994","https://openalex.org/W1978163942","https://openalex.org/W1981981859","https://openalex.org/W1988195734","https://openalex.org/W1991537916","https://openalex.org/W1992908416","https://openalex.org/W2000825058","https://openalex.org/W2016263386","https://openalex.org/W2021070595","https://openalex.org/W2021748110","https://openalex.org/W2021827987","https://openalex.org/W2039377112","https://openalex.org/W2041392558","https://openalex.org/W2076657942","https://openalex.org/W2085890279","https://openalex.org/W2103321550","https://openalex.org/W2108356816","https://openalex.org/W2130972451","https://openalex.org/W2148804536","https://openalex.org/W2153117435","https://openalex.org/W2156717157","https://openalex.org/W2205415869","https://openalex.org/W2221269644","https://openalex.org/W2951539267"],"related_works":["https://openalex.org/W2794896638","https://openalex.org/W2891633941","https://openalex.org/W4390905871","https://openalex.org/W3136871737","https://openalex.org/W3202800081","https://openalex.org/W2558685994","https://openalex.org/W3101614107","https://openalex.org/W1909207154","https://openalex.org/W3036530763","https://openalex.org/W4390860632"],"abstract_inverted_index":{"Over":[0],"the":[1,7,38,45,70,87,93,106,114,127],"years":[2],"numerous":[3],"papers":[4],"have":[5,118],"presented":[6],"effectiveness":[8],"of":[9,24,37,44,72,75,95],"various":[10,84],"machine":[11],"learning":[12],"methods":[13,29],"in":[14,63,86,113,130],"analyzing":[15],"drug":[16],"discovery":[17],"biological":[18],"screening":[19],"data.":[20],"The":[21],"predictive":[22],"performance":[23,36],"models":[25,40,97,123],"developed":[26,39,122],"using":[27],"these":[28],"has":[30,52],"traditionally":[31],"been":[32,53],"evaluated":[33],"by":[34],"assessing":[35],"against":[41],"a":[42,73],"portion":[43],"data":[46],"randomly":[47],"selected":[48],"for":[49],"holdout.":[50],"It":[51],"our":[54,81],"experience":[55,82],"that":[56,120],"such":[57,96],"assessments,":[58],"while":[59],"widely":[60],"practiced,":[61],"result":[62],"an":[64],"optimistic":[65],"assessment.":[66],"This":[67],"paper":[68],"describes":[69],"development":[71,89],"series":[74],"ensemble-based":[76],"decision":[77],"tree":[78],"models,":[79],"shares":[80],"at":[83],"stages":[85],"model":[88],"process,":[90],"and":[91,105,111],"presents":[92],"impact":[94],"when":[98],"they":[99],"are":[100,109],"applied":[101],"to":[102],"vendor":[103],"offerings":[104],"forecasted":[107],"compounds":[108],"acquired":[110],"screened":[112],"relevant":[115],"assays.":[116],"We":[117],"seen":[119],"well":[121],"can":[124],"significantly":[125],"increase":[126],"hit-rates":[128],"observed":[129],"HTS":[131],"campaigns.":[132]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}