{"id":"https://openalex.org/W2097195817","doi":"https://doi.org/10.1093/bioinformatics/btp140","title":"Site of metabolism prediction for six biotransformations mediated by cytochromes P450","display_name":"Site of metabolism prediction for six biotransformations mediated by cytochromes P450","publication_year":2009,"publication_date":"2009-03-13","ids":{"openalex":"https://openalex.org/W2097195817","doi":"https://doi.org/10.1093/bioinformatics/btp140","mag":"2097195817","pmid":"https://pubmed.ncbi.nlm.nih.gov/19286831"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btp140","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp140","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/10/1251/48989787/bioinformatics_25_10_1251.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://academic.oup.com/bioinformatics/article-pdf/25/10/1251/48989787/bioinformatics_25_10_1251.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075749706","display_name":"Mingyue Zheng","orcid":"https://orcid.org/0000-0002-3323-3092"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingyue Zheng","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113516187","display_name":"Xiaomin Luo","orcid":"https://orcid.org/0000-0003-0426-3417"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaomin Luo","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019773375","display_name":"Qiancheng Shen","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qiancheng Shen","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107249196","display_name":"Yong Wang","orcid":"https://orcid.org/0009-0002-7409-8058"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong Wang","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039779929","display_name":"Yun Du","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yun Du","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059083216","display_name":"Weiliang Zhu","orcid":"https://orcid.org/0000-0001-6699-5299"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weiliang Zhu","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hualiang Jiang","raw_affiliation_strings":["1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 and 2School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I143593769"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":2.1909,"has_fulltext":true,"cited_by_count":108,"citation_normalized_percentile":{"value":0.87491759,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"25","issue":"10","first_page":"1251","last_page":"1258"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.36000001430511475,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.36000001430511475,"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"}},{"id":"https://openalex.org/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.1834000051021576,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.16990000009536743,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6849439144134521},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5294584631919861},{"id":"https://openalex.org/keywords/biotransformation","display_name":"Biotransformation","score":0.5290882587432861},{"id":"https://openalex.org/keywords/metabolic-pathway","display_name":"Metabolic pathway","score":0.4933599531650543},{"id":"https://openalex.org/keywords/estimator","display_name":"Estimator","score":0.47732478380203247},{"id":"https://openalex.org/keywords/drug-metabolism","display_name":"Drug metabolism","score":0.4732763469219208},{"id":"https://openalex.org/keywords/metabolite","display_name":"Metabolite","score":0.44614875316619873},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4231947064399719},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.37753528356552124},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3100087642669678},{"id":"https://openalex.org/keywords/metabolism","display_name":"Metabolism","score":0.24909496307373047},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.19241467118263245},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17255616188049316},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.1630013883113861},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.0967053771018982}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6849439144134521},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5294584631919861},{"id":"https://openalex.org/C27881333","wikidata":"https://www.wikidata.org/wiki/Q864895","display_name":"Biotransformation","level":3,"score":0.5290882587432861},{"id":"https://openalex.org/C192989942","wikidata":"https://www.wikidata.org/wiki/Q68685","display_name":"Metabolic pathway","level":3,"score":0.4933599531650543},{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.47732478380203247},{"id":"https://openalex.org/C89311334","wikidata":"https://www.wikidata.org/wiki/Q1124842","display_name":"Drug metabolism","level":3,"score":0.4732763469219208},{"id":"https://openalex.org/C2777477808","wikidata":"https://www.wikidata.org/wiki/Q407595","display_name":"Metabolite","level":2,"score":0.44614875316619873},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4231947064399719},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.37753528356552124},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3100087642669678},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.24909496307373047},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.19241467118263245},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17255616188049316},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.1630013883113861},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0967053771018982},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D053858","descriptor_name":"Metabolic Networks and Pathways","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053858","descriptor_name":"Metabolic Networks and Pathways","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053858","descriptor_name":"Metabolic Networks and Pathways","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1093/bioinformatics/btp140","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp140","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/10/1251/48989787/bioinformatics_25_10_1251.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:19286831","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19286831","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":"Bioinformatics (Oxford, England)","raw_type":null}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btp140","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp140","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/10/1251/48989787/bioinformatics_25_10_1251.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5600000023841858,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G465849740","display_name":null,"funder_award_id":"20721003","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321885","display_name":"Science and Technology Commission of Shanghai Municipality","ror":"https://ror.org/03kt66j61"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2097195817.pdf","grobid_xml":"https://content.openalex.org/works/W2097195817.grobid-xml"},"referenced_works_count":54,"referenced_works":["https://openalex.org/W64775053","https://openalex.org/W596100497","https://openalex.org/W609589320","https://openalex.org/W1492090382","https://openalex.org/W1504694836","https://openalex.org/W1516042217","https://openalex.org/W1521843029","https://openalex.org/W1565014460","https://openalex.org/W1568522292","https://openalex.org/W1618905105","https://openalex.org/W1648720819","https://openalex.org/W1650728208","https://openalex.org/W1808644423","https://openalex.org/W1955010122","https://openalex.org/W1969146976","https://openalex.org/W1971223189","https://openalex.org/W1988500898","https://openalex.org/W1997039157","https://openalex.org/W2014123957","https://openalex.org/W2024059620","https://openalex.org/W2034038739","https://openalex.org/W2043554648","https://openalex.org/W2044694490","https://openalex.org/W2055219828","https://openalex.org/W2072852575","https://openalex.org/W2077621515","https://openalex.org/W2080156380","https://openalex.org/W2092490963","https://openalex.org/W2101900366","https://openalex.org/W2107432340","https://openalex.org/W2108568386","https://openalex.org/W2113566489","https://openalex.org/W2119387367","https://openalex.org/W2123360060","https://openalex.org/W2125055259","https://openalex.org/W2135514714","https://openalex.org/W2137346077","https://openalex.org/W2139212933","https://openalex.org/W2142948202","https://openalex.org/W2153467586","https://openalex.org/W2153635508","https://openalex.org/W2157825442","https://openalex.org/W2161471267","https://openalex.org/W2321899298","https://openalex.org/W2334188465","https://openalex.org/W2499480955","https://openalex.org/W2914002787","https://openalex.org/W2944737583","https://openalex.org/W2951507915","https://openalex.org/W3120421331","https://openalex.org/W4211103252","https://openalex.org/W6629251283","https://openalex.org/W6640747461","https://openalex.org/W6680235779"],"related_works":["https://openalex.org/W2363082983","https://openalex.org/W4389503988","https://openalex.org/W3004992272","https://openalex.org/W2521903434","https://openalex.org/W1790425259","https://openalex.org/W4240682630","https://openalex.org/W2076719315","https://openalex.org/W3092466371","https://openalex.org/W2069219394","https://openalex.org/W2129850544"],"abstract_inverted_index":{"MOTIVATION:":[0],"One":[1],"goal":[2],"of":[3,14,33,45,52,68,76,90,101,125,140,158,168,180,209,212,226],"metabolomics":[4],"is":[5,19,51,85,244],"to":[6,72],"define":[7],"and":[8,26,63,128],"monitor":[9],"the":[10,31,74,99,108,115,123,138,155,181,213,223],"entire":[11],"metabolite":[12],"complement":[13],"a":[15,46,87,141,185,195,205],"cell,":[16],"while":[17],"it":[18,56],"still":[20],"far":[21],"from":[22,149],"reach":[23],"since":[24],"systematic":[25],"rapid":[27],"approaches":[28],"for":[29,114],"determining":[30],"biotransformations":[32],"newly":[34],"discovered":[35],"metabolites":[36],"are":[37,163],"lacking.":[38],"For":[39,153],"drug":[40],"development,":[41],"such":[42],"metabolic":[43,91,119,146],"biotransformation":[44],"new":[47],"chemical":[48,131],"entity":[49],"(NCE)":[50],"more":[53],"interest":[54],"because":[55],"may":[57,95],"profoundly":[58],"affect":[59],"its":[60],"bioavailability,":[61],"activity":[62],"toxicity":[64],"profile.":[65],"The":[66,231],"use":[67,124],"in":[69,79,98],"silico":[70],"methods":[71],"predict":[73],"site":[75],"metabolism":[77],"(SOM)":[78],"phase":[80],"I":[81],"cytochromes":[82],"P450-mediated":[83],"reactions":[84,120,147],"usually":[86],"starting":[88],"point":[89],"pathway":[92],"studies,":[93],"which":[94,169,210],"also":[96],"assist":[97],"process":[100],"drug/lead":[102],"optimization.":[103],"RESULTS:":[104],"This":[105],"article":[106],"reports":[107],"Cytochromes":[109],"P450":[110],"(CYP450)-mediated":[111],"SOM":[112,182,228],"prediction":[113],"six":[116,160],"most":[117],"important":[118],"by":[121,221],"incorporating":[122],"machine":[126],"learning":[127],"semi-empirical":[129],"quantum":[130],"calculations.":[132],"Non-local":[133],"models":[134,243],"were":[135],"developed":[136,239],"on":[137,204,241],"basis":[139],"large":[142],"dataset":[143],"comprising":[144],"1858":[145],"extracted":[148],"1034":[150],"heterogeneous":[151],"chemicals.":[152],"validation,":[154],"overall":[156],"accuracies":[157],"all":[159],"reaction":[161],"types":[162],"higher":[164],"than":[165],"0.81,":[166],"four":[167],"exceed":[170],"0.90.":[171],"In":[172],"further":[173],"receiver":[174],"operating":[175],"characteristic":[176],"(ROC)":[177],"analyses,":[178],"each":[179],"model":[183],"gave":[184],"significant":[186],"area":[187],"under":[188],"curve":[189],"(AUC)":[190],"value":[191],"over":[192],"0.86,":[193],"indicating":[194],"good":[196],"predicting":[197],"power.":[198],"An":[199],"external":[200],"test":[201],"was":[202],"made":[203],"previously":[206],"published":[207],"dataset,":[208],"80%":[211],"experimentally":[214],"observed":[215],"SOMs":[216],"can":[217],"be":[218],"correctly":[219],"identified":[220],"applying":[222],"full":[224],"set":[225],"our":[227,242],"models.":[229],"AVAILABILITY:":[230],"program":[232],"package":[233],"SOME_v1.0":[234],"(Site":[235],"Of":[236],"Metabolism":[237],"Estimator)":[238],"based":[240],"available":[245],"at":[246],"http://www.dddc.ac.cn/adme/myzheng/SOME_1_0.tar.gz.":[247]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":26},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":11},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":5}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
