{"id":"https://openalex.org/W2118984103","doi":"https://doi.org/10.1021/ci0202739","title":"Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics","display_name":"Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics","publication_year":2003,"publication_date":"2003-08-23","ids":{"openalex":"https://openalex.org/W2118984103","doi":"https://doi.org/10.1021/ci0202739","mag":"2118984103","pmid":"https://pubmed.ncbi.nlm.nih.gov/14502469"},"language":"en","primary_location":{"id":"doi:10.1021/ci0202739","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0202739","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5084576068","display_name":"William G. Button","orcid":null},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"William G. Button","raw_affiliation_strings":["LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England"],"affiliations":[{"raw_affiliation_string":"LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082281854","display_name":"Philip N. Judson","orcid":"https://orcid.org/0000-0003-3456-2258"},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Philip N. Judson","raw_affiliation_strings":["LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England"],"affiliations":[{"raw_affiliation_string":"LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029832127","display_name":"Anthony D. Long","orcid":null},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Anthony Long","raw_affiliation_strings":["LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England"],"affiliations":[{"raw_affiliation_string":"LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England","institution_ids":["https://openalex.org/I130828816"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003392767","display_name":"Jonathan D. Vessey","orcid":"https://orcid.org/0000-0002-4796-5016"},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan D. Vessey","raw_affiliation_strings":["LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England"],"affiliations":[{"raw_affiliation_string":"LHASA Ltd., Department of Chemistry, University of Leeds, Leeds LS2 9JT, England","institution_ids":["https://openalex.org/I130828816"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5084576068"],"corresponding_institution_ids":["https://openalex.org/I130828816"],"apc_list":null,"apc_paid":null,"fwci":2.63,"has_fulltext":false,"cited_by_count":72,"citation_normalized_percentile":{"value":0.90749334,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"43","issue":"5","first_page":"1371","last_page":"1377"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9386000037193298,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9386000037193298,"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9241999983787537,"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/absolute","display_name":"Absolute (philosophy)","score":0.5923773646354675},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.5161052942276001},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.488190233707428},{"id":"https://openalex.org/keywords/xenobiotic","display_name":"Xenobiotic","score":0.4357483983039856},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.39827296137809753},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3408729135990143},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21536797285079956},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18330436944961548},{"id":"https://openalex.org/keywords/epistemology","display_name":"Epistemology","score":0.1565958857536316},{"id":"https://openalex.org/keywords/philosophy","display_name":"Philosophy","score":0.07179909944534302},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0564117431640625}],"concepts":[{"id":"https://openalex.org/C2777487392","wikidata":"https://www.wikidata.org/wiki/Q481201","display_name":"Absolute (philosophy)","level":2,"score":0.5923773646354675},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.5161052942276001},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.488190233707428},{"id":"https://openalex.org/C115448650","wikidata":"https://www.wikidata.org/wiki/Q409205","display_name":"Xenobiotic","level":3,"score":0.4357483983039856},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39827296137809753},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3408729135990143},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21536797285079956},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18330436944961548},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.1565958857536316},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.07179909944534302},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0564117431640625},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069470","descriptor_name":"Venlafaxine Hydrochloride","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069470","descriptor_name":"Venlafaxine Hydrochloride","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069470","descriptor_name":"Venlafaxine Hydrochloride","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000644","descriptor_name":"Quaternary Ammonium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000644","descriptor_name":"Quaternary Ammonium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000644","descriptor_name":"Quaternary Ammonium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003511","descriptor_name":"Cyclohexanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005103","descriptor_name":"Expert Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D005103","descriptor_name":"Expert Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D005103","descriptor_name":"Expert Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008803","descriptor_name":"Mianserin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009271","descriptor_name":"Naltrexone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010640","descriptor_name":"Phenothiazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0202739","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0202739","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:14502469","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14502469","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":2,"referenced_works":["https://openalex.org/W1997872760","https://openalex.org/W2025111977"],"related_works":["https://openalex.org/W2961085424","https://openalex.org/W4306674287","https://openalex.org/W4224009465","https://openalex.org/W4286629047","https://openalex.org/W4306321456","https://openalex.org/W4285260836","https://openalex.org/W3046775127","https://openalex.org/W3170094116","https://openalex.org/W4205958290","https://openalex.org/W4386462264"],"abstract_inverted_index":{"To":[0],"be":[1,25,39],"useful,":[2],"a":[3,11,31,63],"system":[4],"which":[5],"predicts":[6],"the":[7,15,45,52,73],"metabolic":[8],"fate":[9],"of":[10,44,47,55],"chemical":[12],"should":[13],"predict":[14],"more":[16],"likely":[17],"metabolites":[18],"rather":[19],"than":[20],"every":[21],"possibility.":[22],"Reasoning":[23],"can":[24],"used":[26],"to":[27],"prioritize":[28],"biotransformations,":[29],"but":[30],"real":[32],"biochemical":[33],"domain":[34],"is":[35],"complex":[36],"and":[37,72],"cannot":[38],"fully":[40],"defined":[41],"in":[42,62],"terms":[43],"likelihood":[46],"events.":[48],"This":[49],"paper":[50],"describes":[51],"combined":[53],"use":[54],"two":[56],"models":[57],"for":[58],"reasoning":[59,71],"under":[60],"uncertainty":[61],"working":[64],"system,":[65],"METEOR-one":[66],"model":[67],"deals":[68],"with":[69,75],"absolute":[70],"second":[74],"relative":[76],"reasoning.":[77]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}