{"id":"https://openalex.org/W2955196750","doi":"https://doi.org/10.1021/acs.jcim.9b00180","title":"Computational Model To Predict the Fraction of Unbound Drug in the Brain","display_name":"Computational Model To Predict the Fraction of Unbound Drug in the Brain","publication_year":2019,"publication_date":"2019-07-01","ids":{"openalex":"https://openalex.org/W2955196750","doi":"https://doi.org/10.1021/acs.jcim.9b00180","mag":"2955196750","pmid":"https://pubmed.ncbi.nlm.nih.gov/31260629"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00180","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00180","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/A5018312648","display_name":"Tsuyoshi Esaki","orcid":"https://orcid.org/0000-0001-8780-6346"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Tsuyoshi Esaki","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0001-8780-6346","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032198069","display_name":"Rikiya Ohashi","orcid":"https://orcid.org/0000-0002-6919-5665"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]},{"id":"https://openalex.org/I4387155982","display_name":"Mitsubishi Tanabe Pharma Corporation","ror":"https://ror.org/038ehsm73","country_code":null,"type":"company","lineage":["https://openalex.org/I168192097","https://openalex.org/I4387155982"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Rikiya Ohashi","raw_affiliation_strings":["Discovery Technology Laboratories, Mitsubishi Tanabe Pharma Corporation, 2-2-50 Kawagishi, Toda, Saitama 335-8505, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0002-6919-5665","affiliations":[{"raw_affiliation_string":"Discovery Technology Laboratories, Mitsubishi Tanabe Pharma Corporation, 2-2-50 Kawagishi, Toda, Saitama 335-8505, Japan","institution_ids":["https://openalex.org/I4387155982"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001988444","display_name":"Reiko Watanabe","orcid":"https://orcid.org/0000-0001-9359-8731"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Reiko Watanabe","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0001-9359-8731","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075761706","display_name":"Yayoi Natsume\u2010Kitatani","orcid":"https://orcid.org/0000-0003-1749-3318"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yayoi Natsume-Kitatani","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0003-1749-3318","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044560248","display_name":"Hitoshi Kawashima","orcid":"https://orcid.org/0000-0003-3612-4294"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hitoshi Kawashima","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0003-3612-4294","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045249269","display_name":"Chioko Nagao","orcid":"https://orcid.org/0000-0002-7721-0642"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Chioko Nagao","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0002-7721-0642","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061134485","display_name":"Kenji Mizuguchi","orcid":"https://orcid.org/0000-0003-3021-7078"},"institutions":[{"id":"https://openalex.org/I4210086383","display_name":"National Institute of Biomedical Innovation, Health and Nutrition","ror":"https://ror.org/001rkbe13","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210086383"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Kenji Mizuguchi","raw_affiliation_strings":["Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan"],"raw_orcid":"https://orcid.org/0000-0003-3021-7078","affiliations":[{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi,  Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of Bioinformatics, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]},{"raw_affiliation_string":"Laboratory of In-silico Drug Design, Center of Drug Design Research, National Institutes of Biomedical Innovation, Health and Nutrition, 7-6-8 Saito-Asagi, Osaka, Ibaraki 567-0085, Japan","institution_ids":["https://openalex.org/I4210086383"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5018312648","https://openalex.org/A5061134485"],"corresponding_institution_ids":["https://openalex.org/I4210086383"],"apc_list":null,"apc_paid":null,"fwci":2.9995,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.92161713,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"59","issue":"7","first_page":"3251","last_page":"3261"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9739999771118164,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9628999829292297,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/fraction","display_name":"Fraction (chemistry)","score":0.653037428855896},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5121228694915771},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3943660855293274},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.377214640378952},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.2394695281982422},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.23716232180595398},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.22241631150245667}],"concepts":[{"id":"https://openalex.org/C149629883","wikidata":"https://www.wikidata.org/wiki/Q660926","display_name":"Fraction (chemistry)","level":2,"score":0.653037428855896},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5121228694915771},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3943660855293274},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.377214640378952},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.2394695281982422},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.23716232180595398},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.22241631150245667}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001923","descriptor_name":"Brain Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001923","descriptor_name":"Brain Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001923","descriptor_name":"Brain Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b00180","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00180","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:31260629","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31260629","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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.6200000047683716}],"awards":[{"id":"https://openalex.org/G4277287783","display_name":null,"funder_award_id":"JP17nk0101101","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"}],"funders":[{"id":"https://openalex.org/F4320311405","display_name":"Japan Agency for Medical Research and Development","ror":"https://ror.org/004rtk039"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W1678356000","https://openalex.org/W1749786054","https://openalex.org/W1831050183","https://openalex.org/W1966089218","https://openalex.org/W1968960893","https://openalex.org/W1972766890","https://openalex.org/W1974290383","https://openalex.org/W1979594869","https://openalex.org/W1988137843","https://openalex.org/W1991660012","https://openalex.org/W2006568485","https://openalex.org/W2013258146","https://openalex.org/W2013280216","https://openalex.org/W2017952116","https://openalex.org/W2023144152","https://openalex.org/W2024533743","https://openalex.org/W2028260636","https://openalex.org/W2035332657","https://openalex.org/W2039460000","https://openalex.org/W2039539582","https://openalex.org/W2041220223","https://openalex.org/W2058780134","https://openalex.org/W2069147801","https://openalex.org/W2072161297","https://openalex.org/W2075680991","https://openalex.org/W2085968975","https://openalex.org/W2096541451","https://openalex.org/W2107081909","https://openalex.org/W2113830209","https://openalex.org/W2128527026","https://openalex.org/W2128540492","https://openalex.org/W2131930718","https://openalex.org/W2134086028","https://openalex.org/W2135732933","https://openalex.org/W2136229770","https://openalex.org/W2148797284","https://openalex.org/W2156665896","https://openalex.org/W2156909104","https://openalex.org/W2159887157","https://openalex.org/W2162139696","https://openalex.org/W2165334931","https://openalex.org/W2165674132","https://openalex.org/W2290847742","https://openalex.org/W2526905438","https://openalex.org/W2582743722","https://openalex.org/W2735246657","https://openalex.org/W2763312908","https://openalex.org/W2789237648","https://openalex.org/W2791355014","https://openalex.org/W2892846700","https://openalex.org/W2894369333","https://openalex.org/W2904978210","https://openalex.org/W2911964244","https://openalex.org/W3100157108","https://openalex.org/W4298429390"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"=":[0],"0.630,":[1],"percentage":[2],"of":[3,24],"compounds":[4],"predicted":[5],"within":[6],"a":[7],"3-fold":[8],"error:":[9],"69.4%)":[10],"using":[11],"chemical":[12],"structure":[13],"alone.":[14],"Our":[15],"model":[16],"is":[17],"available":[18],"at":[19],"https://drumap.nibiohn.go.jp/fubrain/":[20],",":[21],"and":[22],"all":[23],"our":[25],"data":[26],"sets":[27],"can":[28],"be":[29],"obtained":[30],"from":[31],"the":[32],"Supporting":[33],"Information.":[34]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":2},{"year":2014,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
