{"id":"https://openalex.org/W2934653257","doi":"https://doi.org/10.1021/acs.jcim.9b00048","title":"Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns","display_name":"Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns","publication_year":2019,"publication_date":"2019-04-03","ids":{"openalex":"https://openalex.org/W2934653257","doi":"https://doi.org/10.1021/acs.jcim.9b00048","mag":"2934653257","pmid":"https://pubmed.ncbi.nlm.nih.gov/30943027"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00048","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00048","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00048","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00048","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5062775260","display_name":"Johanna M. Jansen","orcid":"https://orcid.org/0000-0003-3937-6243"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Johanna M. Jansen","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":"https://orcid.org/0000-0003-3937-6243","affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084675538","display_name":"Gianfranco De Pascale","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gianfranco De Pascale","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086846143","display_name":"Susan Fong","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Susan Fong","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026656308","display_name":"Mika Lindvall","orcid":"https://orcid.org/0000-0002-5637-8948"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mika Lindvall","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067477002","display_name":"Heinz E. Moser","orcid":"https://orcid.org/0000-0002-8013-2139"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Heinz E. Moser","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069380980","display_name":"Keith Pfister","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Keith Pfister","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011244309","display_name":"Bob Warne","orcid":null},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bob Warne","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078481930","display_name":"Charles Wartchow","orcid":"https://orcid.org/0000-0002-0123-1455"},"institutions":[{"id":"https://openalex.org/I4210117619","display_name":"Novartis (United States)","ror":"https://ror.org/028fhxy95","country_code":"US","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210117619"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Charles Wartchow","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, California 94608, United States","institution_ids":["https://openalex.org/I4210117619"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5062775260"],"corresponding_institution_ids":["https://openalex.org/I4210117619"],"apc_list":null,"apc_paid":null,"fwci":0.6975,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.67311867,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"59","issue":"5","first_page":"1709","last_page":"1714"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9922999739646912,"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"}},"topics":[{"id":"https://openalex.org/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9922999739646912,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9919000267982483,"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":0.9526000022888184,"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/complement","display_name":"Complement (music)","score":0.8992617130279541},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.8884938955307007},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.791221022605896},{"id":"https://openalex.org/keywords/diversity","display_name":"Diversity (politics)","score":0.6746065616607666},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6588077545166016},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6410765647888184},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.6363023519515991},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5594160556793213},{"id":"https://openalex.org/keywords/quality","display_name":"Quality (philosophy)","score":0.5126665830612183},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5076917409896851},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.35779693722724915},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.1972261667251587},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1789436936378479},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.16702142357826233},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14876830577850342},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.14534339308738708},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.12191435694694519},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.06306475400924683}],"concepts":[{"id":"https://openalex.org/C112313634","wikidata":"https://www.wikidata.org/wiki/Q7886648","display_name":"Complement (music)","level":5,"score":0.8992617130279541},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8884938955307007},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.791221022605896},{"id":"https://openalex.org/C2781316041","wikidata":"https://www.wikidata.org/wiki/Q1230584","display_name":"Diversity (politics)","level":2,"score":0.6746065616607666},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6588077545166016},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6410765647888184},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.6363023519515991},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5594160556793213},{"id":"https://openalex.org/C2779530757","wikidata":"https://www.wikidata.org/wiki/Q1207505","display_name":"Quality (philosophy)","level":2,"score":0.5126665830612183},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5076917409896851},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.35779693722724915},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.1972261667251587},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1789436936378479},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.16702142357826233},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14876830577850342},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.14534339308738708},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.12191435694694519},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.06306475400924683},{"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/C127716648","wikidata":"https://www.wikidata.org/wiki/Q104053","display_name":"Phenotype","level":3,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C19165224","wikidata":"https://www.wikidata.org/wiki/Q23404","display_name":"Anthropology","level":1,"score":0.0},{"id":"https://openalex.org/C188082640","wikidata":"https://www.wikidata.org/wiki/Q1780899","display_name":"Complementation","level":4,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","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/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D006090","descriptor_name":"Gram-Negative Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D006090","descriptor_name":"Gram-Negative Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D006090","descriptor_name":"Gram-Negative Bacteria","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D016778","descriptor_name":"Malaria, Falciparum","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D016778","descriptor_name":"Malaria, Falciparum","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D016778","descriptor_name":"Malaria, Falciparum","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D016905","descriptor_name":"Gram-Negative Bacterial Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D016905","descriptor_name":"Gram-Negative Bacterial Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D016905","descriptor_name":"Gram-Negative Bacterial Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060066","descriptor_name":"Protein Interaction Maps","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D060066","descriptor_name":"Protein Interaction Maps","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D060066","descriptor_name":"Protein Interaction Maps","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.9b00048","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00048","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00048","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30943027","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30943027","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:39029","is_oa":false,"landing_page_url":"https://oak.novartis.com/39029/","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"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b00048","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00048","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00048","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2934653257.pdf"},"referenced_works_count":23,"referenced_works":["https://openalex.org/W1501603356","https://openalex.org/W1967019899","https://openalex.org/W1993795323","https://openalex.org/W1997429492","https://openalex.org/W2039932426","https://openalex.org/W2042721486","https://openalex.org/W2046398049","https://openalex.org/W2054585308","https://openalex.org/W2055888446","https://openalex.org/W2055955780","https://openalex.org/W2060531713","https://openalex.org/W2062458432","https://openalex.org/W2068506599","https://openalex.org/W2156878060","https://openalex.org/W2179066627","https://openalex.org/W2189675843","https://openalex.org/W2273821489","https://openalex.org/W2489988882","https://openalex.org/W2586253560","https://openalex.org/W2587942483","https://openalex.org/W2594683834","https://openalex.org/W2735113199","https://openalex.org/W2888526648"],"related_works":["https://openalex.org/W2902857455","https://openalex.org/W4212982662","https://openalex.org/W2161782568","https://openalex.org/W1981780420","https://openalex.org/W2182707996","https://openalex.org/W4226062292","https://openalex.org/W45233828","https://openalex.org/W2964988449","https://openalex.org/W4281772408","https://openalex.org/W2934653257"],"abstract_inverted_index":{"The":[0],"success":[1],"of":[2,14,17,81,98],"hit-finding":[3],"campaigns":[4],"relies":[5],"on":[6],"many":[7],"factors,":[8],"including":[9],"the":[10,15,42,57,65,96,99],"quality":[11,52],"and":[12],"diversity":[13,74],"set":[16,80],"compounds":[18],"that":[19,30],"is":[20,102],"selected":[21],"for":[22],"screening.":[23],"This":[24],"paper":[25],"presents":[26],"a":[27,77,91,105],"generalized":[28],"workflow":[29,66,107],"guides":[31],"compound":[32,36],"selections":[33,43,75],"from":[34,84],"large":[35],"archives":[37],"with":[38,44],"opportunities":[39],"to":[40,49],"bias":[41],"available":[45,103],"knowledge":[46],"in":[47,64],"order":[48],"improve":[50],"hit":[51],"while":[53],"still":[54],"effectively":[55],"sampling":[56],"accessible":[58],"chemical":[59],"space.":[60],"An":[61],"optional":[62],"flag":[63],"supports":[67],"an":[68],"explicit":[69],"complement":[70,76],"design":[71],"function":[72],"where":[73],"given":[78],"core":[79],"compounds.":[82],"Results":[83],"three":[85],"project":[86],"applications":[87],"as":[88,90,104],"well":[89],"literature":[92],"case":[93],"study":[94],"exemplify":[95],"effectiveness":[97],"approach,":[100],"which":[101],"KNIME":[106],"named":[108],"Biased":[109],"Complement":[110],"Diversity":[111],"(BCD).":[112]},"counts_by_year":[{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2026-05-22T06:13:13.366637","created_date":"2025-10-10T00:00:00"}
