{"id":"https://openalex.org/W2052958668","doi":"https://doi.org/10.1021/ci900011g","title":"E<sub>a</sub>MEAD: Activation Energy Prediction of Cytochrome P450 Mediated Metabolism with Effective Atomic Descriptors","display_name":"E<sub>a</sub>MEAD: Activation Energy Prediction of Cytochrome P450 Mediated Metabolism with Effective Atomic Descriptors","publication_year":2009,"publication_date":"2009-06-22","ids":{"openalex":"https://openalex.org/W2052958668","doi":"https://doi.org/10.1021/ci900011g","mag":"2052958668","pmid":"https://pubmed.ncbi.nlm.nih.gov/19545128"},"language":"en","primary_location":{"id":"doi:10.1021/ci900011g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900011g","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/A5064746546","display_name":"Doo Nam Kim","orcid":"https://orcid.org/0000-0001-9895-7190"},"institutions":[{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]},{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Doo Nam Kim","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114256881","display_name":"Kwang-Hwi Cho","orcid":null},"institutions":[{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Kwang-Hwi Cho","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059250748","display_name":"Won\u2010Seok Oh","orcid":"https://orcid.org/0000-0002-9247-7927"},"institutions":[{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]},{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Won Seok Oh","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050482471","display_name":"Chang Joon Lee","orcid":"https://orcid.org/0000-0002-9360-0923"},"institutions":[{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]},{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Chang Joon Lee","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102025874","display_name":"Sung Kwang Lee","orcid":"https://orcid.org/0000-0002-3407-9955"},"institutions":[{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]},{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Sung Kwang Lee","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091247089","display_name":"Jihoon Jung","orcid":"https://orcid.org/0000-0002-3757-4783"},"institutions":[{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]},{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jihoon Jung","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055744835","display_name":"Kyoung Tai No","orcid":"https://orcid.org/0000-0003-3187-8193"},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]},{"id":"https://openalex.org/I112728665","display_name":"Hannam University","ror":"https://ror.org/01cwbae71","country_code":"KR","type":"education","lineage":["https://openalex.org/I112728665"]},{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Kyoung Tai No","raw_affiliation_strings":["Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics and Molecular Design Research Center, Seoul 120-749, Korea, Graduate Program in Functional Genomics, Yonsei University, Seoul 120-749, Korea, Department of Bioinformatics and CAMD Research Center, Soongsil University, Seoul 156-743, Korea, Department of Biotechnology, Yonsei University, Seoul 120-749, Korea, and Department of Chemistry, Hannam University, 461-6 Jeonmin-Dong, Yuseong-Gu, Daejeon 305-811, Korea","institution_ids":["https://openalex.org/I112728665","https://openalex.org/I193775966","https://openalex.org/I141371507"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5064746546"],"corresponding_institution_ids":["https://openalex.org/I112728665","https://openalex.org/I141371507","https://openalex.org/I193775966"],"apc_list":null,"apc_paid":null,"fwci":3.5446,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.92657168,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"49","issue":"7","first_page":"1643","last_page":"1654"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"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":0.9990000128746033,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9980999827384949,"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"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9965000152587891,"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/cytochrome-p450","display_name":"Cytochrome P450","score":0.722824215888977},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5215163826942444},{"id":"https://openalex.org/keywords/energy-metabolism","display_name":"Energy metabolism","score":0.5008037090301514},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.43151095509529114},{"id":"https://openalex.org/keywords/metabolism","display_name":"Metabolism","score":0.4083468019962311},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.32912319898605347},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3222047686576843},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2926892638206482},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.09153798222541809}],"concepts":[{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.722824215888977},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5215163826942444},{"id":"https://openalex.org/C2986317502","wikidata":"https://www.wikidata.org/wiki/Q570714","display_name":"Energy metabolism","level":2,"score":0.5008037090301514},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.43151095509529114},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.4083468019962311},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.32912319898605347},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3222047686576843},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2926892638206482},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.09153798222541809}],"mesh":[{"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":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003640","descriptor_name":"Dealkylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003640","descriptor_name":"Dealkylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003640","descriptor_name":"Dealkylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004789","descriptor_name":"Enzyme Activation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006900","descriptor_name":"Hydroxylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006900","descriptor_name":"Hydroxylation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006900","descriptor_name":"Hydroxylation","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","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":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900011g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900011g","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:19545128","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19545128","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":[{"score":0.4099999964237213,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1934006338","https://openalex.org/W1965170261","https://openalex.org/W1967861313","https://openalex.org/W1968127936","https://openalex.org/W1970331028","https://openalex.org/W1971223189","https://openalex.org/W1971514695","https://openalex.org/W1983569709","https://openalex.org/W1986639776","https://openalex.org/W1989555601","https://openalex.org/W1999205317","https://openalex.org/W2008517160","https://openalex.org/W2013592796","https://openalex.org/W2014252980","https://openalex.org/W2014919794","https://openalex.org/W2016940215","https://openalex.org/W2024059620","https://openalex.org/W2024602738","https://openalex.org/W2024897249","https://openalex.org/W2031655565","https://openalex.org/W2032024929","https://openalex.org/W2040324575","https://openalex.org/W2045733364","https://openalex.org/W2049929499","https://openalex.org/W2053871943","https://openalex.org/W2061766994","https://openalex.org/W2065602856","https://openalex.org/W2065687591","https://openalex.org/W2067556491","https://openalex.org/W2077973224","https://openalex.org/W2078510487","https://openalex.org/W2080156380","https://openalex.org/W2097100227","https://openalex.org/W2101900366","https://openalex.org/W2108116455","https://openalex.org/W2115644937","https://openalex.org/W2120999998","https://openalex.org/W2147761750","https://openalex.org/W2156423252","https://openalex.org/W2164273714","https://openalex.org/W2175094258","https://openalex.org/W2207903510","https://openalex.org/W4234534247","https://openalex.org/W4253859701","https://openalex.org/W4407013600"],"related_works":["https://openalex.org/W204429377","https://openalex.org/W1978723581","https://openalex.org/W2389401582","https://openalex.org/W4238555186","https://openalex.org/W2184229027","https://openalex.org/W2002260200","https://openalex.org/W3175500154","https://openalex.org/W2007137161","https://openalex.org/W2947662853","https://openalex.org/W2412775339"],"abstract_inverted_index":{"In":[0],"an":[1,12],"effort":[2],"to":[3,17,136,250],"improve":[4],"drug":[5,242],"design":[6],"and":[7,57,62,93,124,147,160,162,166,176,226,240],"predictions":[8,239],"for":[9,80,86,91,97,156,170],"pharmacokinetics":[10],"(PK),":[11],"empirical":[13,65],"model":[14,215,232,246,255],"was":[15],"developed":[16],"predict":[18,138],"the":[19,42,50,64,67,71,129,177,180,185,194,197,219,245,252],"activation":[20],"energies":[21],"(Ea)":[22],"of":[23,34,44,49,70,128,145,154,164,168,179,184,196,221,228,230,256,259],"cytochrome":[24],"P450":[25],"(CYP450)":[26],"mediated":[27],"metabolism.":[28,223],"The":[29,224],"model,":[30,66,193],"EaMEAD":[31,133],"(Activation":[32],"energy":[33],"Metabolism":[35],"reactions":[36,48],"with":[37,73,140,213],"Effective":[38],"Atomic":[39],"Descriptors),":[40],"predicts":[41],"Ea":[43,139,195,253],"four":[45],"major":[46],"metabolic":[47,78,84,89,95],"CYP450":[51],"enzyme:":[52],"aliphatic":[53,81,157],"hydroxylation,":[54,82,158,172],"N-dealkylation,":[55,87,159],"O-dealkylation,":[56,92,161],"aromatic":[58,98,171],"hydroxylation.":[59],"To":[60],"build":[61],"validate":[63],"E(a)":[68],"values":[69],"substrates":[72,130],"diverse":[74],"chemical":[75,260],"structures":[76],"(394":[77],"sites":[79,85,90,96],"27":[83],"9":[88],"85":[94],"hydroxylation)":[99],"were":[100,115],"calculated":[101],"by":[102],"AM1":[103],"molecular":[104],"orbital":[105],"(MO).":[106],"Empirical":[107],"equations,":[108],"Quantitative":[109],"Structure":[110],"Activity":[111],"Relationship":[112],"(QSAR)":[113],"models,":[114],"derived":[116],"using":[117],"effective":[118,121,181],"atomic":[119,122,182],"charge,":[120],"polarizability,":[123],"bond":[125],"dipole":[126],"moments":[127],"as":[131],"descriptors.":[132],"is":[134,152,216],"shown":[135],"accurately":[137],"a":[141],"correlation":[142],"coefficient":[143],"(R)":[144],"0.94":[146],"root-mean-square":[148],"error":[149],"(RMSE,":[150],"unit":[151],"kcal/mol)":[153],"0.70":[155],"R":[163],"0.83":[165],"RMSE":[167],"0.80":[169],"respectively.":[173],"Physical":[174],"origin":[175],"role":[178],"descriptors":[183],"models":[186],"are":[187],"presented":[188,217],"in":[189,218],"detail.":[190],"With":[191],"this":[192,231],"metabolism":[198],"can":[199,247],"be":[200,248],"rapidly":[201],"predicted":[202],"without":[203],"any":[204],"experimental":[205],"parameters":[206],"or":[207],"time-consuming":[208],"QM":[209],"calculation.":[210],"Regioselectivity":[211],"prediction":[212,254],"our":[214],"case":[220],"CYP3A4":[222],"reliability":[225],"ease":[227],"use":[229],"will":[233],"greatly":[234],"facilitate":[235],"early":[236],"stage":[237],"PK":[238],"rational":[241],"design.":[243],"Moreover,":[244],"applied":[249],"develop":[251],"various":[257],"types":[258],"reactions.":[261]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":4}],"updated_date":"2026-05-20T08:49:12.498775","created_date":"2016-06-24T00:00:00"}