{"id":"https://openalex.org/W2771732756","doi":"https://doi.org/10.1021/acs.jcim.7b00316","title":"Predicted Biological Activity of Purchasable Chemical Space","display_name":"Predicted Biological Activity of Purchasable Chemical Space","publication_year":2017,"publication_date":"2017-12-01","ids":{"openalex":"https://openalex.org/W2771732756","doi":"https://doi.org/10.1021/acs.jcim.7b00316","mag":"2771732756","pmid":"https://pubmed.ncbi.nlm.nih.gov/29193970"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.7b00316","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00316","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00316","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.7b00316","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054045417","display_name":"John J. Irwin","orcid":"https://orcid.org/0000-0002-1195-6417"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"John J. Irwin","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001475448","display_name":"Garrett Gaskins","orcid":"https://orcid.org/0000-0003-3234-0133"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Garrett Gaskins","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Institute for Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","Institute for Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Department\rof Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","Institute\rfor Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","Institute\rfor Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States"],"affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute for Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute for Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute\rfor Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute\rfor Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I4210111938","https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027883489","display_name":"Teague Sterling","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Teague Sterling","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066757057","display_name":"Michael M. Mysinger","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael M. Mysinger","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001435363","display_name":"Michael J. Keiser","orcid":"https://orcid.org/0000-0002-1240-2192"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210111938","display_name":"Institute for Neurodegenerative Disorders","ror":"https://ror.org/022hrs427","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210111938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael J. Keiser","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Institute for Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","Institute for Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","Institute\rfor Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","Department\rof Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","Institute\rfor Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States"],"affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute for Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute for Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I4210111938"]},{"raw_affiliation_string":"Institute\rfor Computational Health Sciences, University of California, San Francisco, 550 16th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Bioengineering and Therapeutic Sciences, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department\rof Pharmaceutical Chemistry, University of California, San Francisco, Byers Hall, 1700 4th Street, San Francisco, California 94158-2330, United States","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Institute\rfor Neurodegenerative Diseases, University of California, San Francisco, 675 Nelson Rising Lane, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I4210111938","https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5054045417"],"corresponding_institution_ids":["https://openalex.org/I180670191"],"apc_list":null,"apc_paid":null,"fwci":5.6909,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.966867,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"58","issue":"1","first_page":"148","last_page":"164"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9753999710083008,"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/chembl","display_name":"chEMBL","score":0.9679338932037354},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7340430021286011},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5373073816299438},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49734118580818176},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4614914655685425},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37030965089797974},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35114526748657227},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3445199131965637},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.2789050340652466},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2668308913707733},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.26315605640411377}],"concepts":[{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.9679338932037354},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7340430021286011},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5373073816299438},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49734118580818176},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4614914655685425},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37030965089797974},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35114526748657227},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3445199131965637},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2789050340652466},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2668308913707733},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.26315605640411377},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020869","descriptor_name":"Gene Expression Profiling","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020869","descriptor_name":"Gene Expression Profiling","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020869","descriptor_name":"Gene Expression Profiling","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"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}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.7b00316","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00316","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00316","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:29193970","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29193970","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:pubmedcentral.nih.gov:5780839","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5780839","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:escholarship.org/ark:/13030/qt4451z1qf","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/4451z1qf","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of chemical information and modeling, vol 58, iss 1","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.7b00316","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.7b00316","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00316","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":[{"display_name":"Life below water","score":0.8799999952316284,"id":"https://metadata.un.org/sdg/14"}],"awards":[{"id":"https://openalex.org/G2706317182","display_name":null,"funder_award_id":"GM71896","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G7255711295","display_name":null,"funder_award_id":"GM093456","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320306216","display_name":"Paul G. Allen Family Foundation","ror":"https://ror.org/01degd278"},{"id":"https://openalex.org/F4320310812","display_name":"Allen Foundation","ror":"https://ror.org/036jq7b41"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2771732756.pdf","grobid_xml":"https://content.openalex.org/works/W2771732756.grobid-xml"},"referenced_works_count":122,"referenced_works":["https://openalex.org/W39200817","https://openalex.org/W85842492","https://openalex.org/W86738069","https://openalex.org/W169244476","https://openalex.org/W185891161","https://openalex.org/W201704258","https://openalex.org/W1043717301","https://openalex.org/W1752612204","https://openalex.org/W1757990252","https://openalex.org/W1783550095","https://openalex.org/W1898375943","https://openalex.org/W1960419524","https://openalex.org/W1963483342","https://openalex.org/W1963923325","https://openalex.org/W1964179216","https://openalex.org/W1968179913","https://openalex.org/W1968675279","https://openalex.org/W1968688348","https://openalex.org/W1973652931","https://openalex.org/W1975875968","https://openalex.org/W1977276219","https://openalex.org/W1980925722","https://openalex.org/W1983274930","https://openalex.org/W1988037271","https://openalex.org/W1993903800","https://openalex.org/W1994264183","https://openalex.org/W1995677862","https://openalex.org/W1997211858","https://openalex.org/W1997876636","https://openalex.org/W1999725648","https://openalex.org/W2006262911","https://openalex.org/W2019460056","https://openalex.org/W2020804982","https://openalex.org/W2023550615","https://openalex.org/W2023812830","https://openalex.org/W2023952126","https://openalex.org/W2027065525","https://openalex.org/W2027144310","https://openalex.org/W2028214993","https://openalex.org/W2029612198","https://openalex.org/W2030763112","https://openalex.org/W2031212745","https://openalex.org/W2033232945","https://openalex.org/W2034266499","https://openalex.org/W2035007076","https://openalex.org/W2036194975","https://openalex.org/W2039956909","https://openalex.org/W2040071721","https://openalex.org/W2041217334","https://openalex.org/W2041541479","https://openalex.org/W2042338355","https://openalex.org/W2042599453","https://openalex.org/W2055100052","https://openalex.org/W2057625601","https://openalex.org/W2059667512","https://openalex.org/W2065187784","https://openalex.org/W2065447230","https://openalex.org/W2068291450","https://openalex.org/W2068506599","https://openalex.org/W2069692838","https://openalex.org/W2070422664","https://openalex.org/W2070789802","https://openalex.org/W2072296799","https://openalex.org/W2073407227","https://openalex.org/W2074926335","https://openalex.org/W2076098814","https://openalex.org/W2076186247","https://openalex.org/W2077111136","https://openalex.org/W2078574108","https://openalex.org/W2079417644","https://openalex.org/W2085452533","https://openalex.org/W2085866490","https://openalex.org/W2089656772","https://openalex.org/W2090172428","https://openalex.org/W2092053124","https://openalex.org/W2094400680","https://openalex.org/W2098794639","https://openalex.org/W2100811683","https://openalex.org/W2125097165","https://openalex.org/W2125646055","https://openalex.org/W2137816721","https://openalex.org/W2138011449","https://openalex.org/W2138504093","https://openalex.org/W2138512826","https://openalex.org/W2139510803","https://openalex.org/W2140375010","https://openalex.org/W2146513978","https://openalex.org/W2155593866","https://openalex.org/W2155958387","https://openalex.org/W2156990171","https://openalex.org/W2162011385","https://openalex.org/W2164171644","https://openalex.org/W2171955717","https://openalex.org/W2180261711","https://openalex.org/W2200810672","https://openalex.org/W2259538443","https://openalex.org/W2274656763","https://openalex.org/W2275254534","https://openalex.org/W2312643174","https://openalex.org/W2320034101","https://openalex.org/W2326292210","https://openalex.org/W2327481055","https://openalex.org/W2328687411","https://openalex.org/W2333449965","https://openalex.org/W2340027690","https://openalex.org/W2345654185","https://openalex.org/W2346341449","https://openalex.org/W2346736294","https://openalex.org/W2348970329","https://openalex.org/W2403842312","https://openalex.org/W2416575727","https://openalex.org/W2463036497","https://openalex.org/W2510692111","https://openalex.org/W2521618318","https://openalex.org/W2534816245","https://openalex.org/W2565379041","https://openalex.org/W2565535501","https://openalex.org/W2579340176","https://openalex.org/W2591766847","https://openalex.org/W2593450356","https://openalex.org/W2950405584","https://openalex.org/W4290207320"],"related_works":["https://openalex.org/W3005441379","https://openalex.org/W4207063555","https://openalex.org/W2604173773","https://openalex.org/W2997728144","https://openalex.org/W4210747027","https://openalex.org/W2770765812","https://openalex.org/W3117153716","https://openalex.org/W2791678506","https://openalex.org/W3018201610","https://openalex.org/W2780675302"],"abstract_inverted_index":{"Whereas":[0],"400":[1],"million":[2,136,161,166],"distinct":[3],"compounds":[4,92,167],"are":[5,20,143,171,183],"now":[6],"purchasable":[7],"within":[8],"the":[9,15,33,39,44,121],"span":[10],"of":[11,18,77,91,113],"a":[12,67,74,124,153],"few":[13],"weeks,":[14],"biological":[16],"activities":[17,131],"most":[19],"unknown.":[21],"To":[22,138],"facilitate":[23],"access":[24],"to":[25,43,47,173,178],"new":[26],"chemistry":[27],"for":[28,50,88,109,132,149,163],"biology,":[29],"we":[30,60,129,145],"have":[31,95],"combined":[32],"Similarity":[34],"Ensemble":[35],"Approach":[36],"(SEA)":[37],"with":[38],"maximum":[40],"Tanimoto":[41],"similarity":[42,103],"nearest":[45],"bioactive":[46],"predict":[48,130],"activity":[49],"every":[51],"commercially":[52],"available":[53,185],"molecule":[54],"in":[55,120,157],"ZINC.":[56],"This":[57],"method,":[58,86],"which":[59],"label":[61],"SEA+TC,":[62],"outperforms":[63],"both":[64],"SEA":[65],"and":[66,176,182,188],"na\u00efve-Bayesian":[68],"classifier":[69],"via":[70,186],"predictive":[71],"performance":[72],"on":[73],"5-fold":[75],"cross-validation":[76],"ChEMBL's":[78],"bioactivity":[79],"data":[80],"set":[81],"(version":[82],"21).":[83],"Using":[84,123],"this":[85],"predictions":[87,142,148,162],"over":[89,164],"40%":[90],"(>160":[93],"million)":[94],"either":[96],"high":[97,102],"significance":[98],"(pSEA":[99],"\u2265":[100,105],"40),":[101],"(ECFP4MaxTc":[104],"0.4),":[106],"or":[107,111],"both,":[108],"one":[110],"more":[112],"1382":[114],"targets":[115,170],"well":[116],"described":[117],"by":[118],"ligands":[119],"literature.":[122],"further":[125],"1347":[126],"less-well-described":[127],"targets,":[128],"an":[133],"additional":[134],"11":[135],"compounds.":[137],"gauge":[139],"whether":[140],"these":[141],"sensible,":[144],"investigate":[146],"75":[147],"50":[150],"drugs":[151],"lacking":[152],"binding":[154],"affinity":[155],"annotation":[156],"ChEMBL.":[158],"The":[159],"535":[160],"171":[165],"at":[168],"2629":[169],"linked":[172],"purchasing":[174],"information":[175],"evidence":[177],"support":[179],"each":[180],"prediction":[181],"freely":[184],"https://zinc15.docking.org":[187],"https://files.docking.org":[189],".":[190]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":8}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}