{"id":"https://openalex.org/W2205829023","doi":"https://doi.org/10.1021/ci034189k","title":"CoMFA Modeling of Human Catechol <i>O-</i>Methyltransferase Enzyme Kinetics","display_name":"CoMFA Modeling of Human Catechol <i>O-</i>Methyltransferase Enzyme Kinetics","publication_year":2003,"publication_date":"2003-11-22","ids":{"openalex":"https://openalex.org/W2205829023","doi":"https://doi.org/10.1021/ci034189k","mag":"2205829023","pmid":"https://pubmed.ncbi.nlm.nih.gov/14741015"},"language":"en","primary_location":{"id":"doi:10.1021/ci034189k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034189k","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/A5055604925","display_name":"Julius Sipil\u00e4","orcid":null},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Julius Sipil\u00e4","raw_affiliation_strings":["Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, P.O. Box 56, Viikinkaari 5E, 00014 University of Helsinki, Finland"],"affiliations":[{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, P.O. Box 56, Viikinkaari 5E, 00014 University of Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102227596","display_name":"Jyrki Taskinen","orcid":null},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Jyrki Taskinen","raw_affiliation_strings":["Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, P.O. Box 56, Viikinkaari 5E, 00014 University of Helsinki, Finland"],"affiliations":[{"raw_affiliation_string":"Division of Pharmaceutical Chemistry, Department of Pharmacy, University of Helsinki, P.O. Box 56, Viikinkaari 5E, 00014 University of Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5055604925"],"corresponding_institution_ids":["https://openalex.org/I133731052"],"apc_list":null,"apc_paid":null,"fwci":1.0635,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.78896614,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"44","issue":"1","first_page":"97","last_page":"104"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9979000091552734,"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":0.9979000091552734,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9929999709129333,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T10212","display_name":"Electrochemical sensors and biosensors","score":0.9915000200271606,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.8309599161148071},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7963835597038269},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.765354335308075},{"id":"https://openalex.org/keywords/catechol","display_name":"Catechol","score":0.6526094675064087},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5740317106246948},{"id":"https://openalex.org/keywords/catechol-o-methyl-transferase","display_name":"Catechol-O-methyl transferase","score":0.5698002576828003},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5280155539512634},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4109744429588318},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.18348902463912964},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.06282025575637817}],"concepts":[{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.8309599161148071},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7963835597038269},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.765354335308075},{"id":"https://openalex.org/C2777713698","wikidata":"https://www.wikidata.org/wiki/Q282440","display_name":"Catechol","level":2,"score":0.6526094675064087},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5740317106246948},{"id":"https://openalex.org/C185361966","wikidata":"https://www.wikidata.org/wiki/Q94291140","display_name":"Catechol-O-methyl transferase","level":4,"score":0.5698002576828003},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5280155539512634},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4109744429588318},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18348902463912964},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.06282025575637817},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C180754005","wikidata":"https://www.wikidata.org/wiki/Q80726","display_name":"Allele","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D002394","descriptor_name":"Catechol O-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002394","descriptor_name":"Catechol O-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002394","descriptor_name":"Catechol O-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034189k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034189k","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:14741015","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14741015","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":[{"id":"https://openalex.org/F4320310086","display_name":"Helsingin Yliopisto","ror":"https://ror.org/040af2s02"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W1583710802","https://openalex.org/W1601967742","https://openalex.org/W1970128454","https://openalex.org/W1988023403","https://openalex.org/W1990878163","https://openalex.org/W1992945027","https://openalex.org/W1996395058","https://openalex.org/W2008288225","https://openalex.org/W2025055220","https://openalex.org/W2025642899","https://openalex.org/W2041489602","https://openalex.org/W2051242815","https://openalex.org/W2072368312","https://openalex.org/W2077097634","https://openalex.org/W2078664151","https://openalex.org/W2093397640","https://openalex.org/W2135893048","https://openalex.org/W2615442617","https://openalex.org/W2624104900","https://openalex.org/W3175318380"],"related_works":["https://openalex.org/W2042233029","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1991771163","https://openalex.org/W4229959016","https://openalex.org/W2012394628","https://openalex.org/W2018586553","https://openalex.org/W1540088191","https://openalex.org/W2479562468"],"abstract_inverted_index":{"Three-dimensional":[0],"QSAR":[1],"models":[2,100,113],"with":[3,106,142],"different":[4],"charge":[5,117],"calculation":[6],"methods":[7],"(MOPAC-AM1-ESP,":[8],"MOPAC-AM1-Coulson":[9],"and":[10,23,45,69,74,85,90,97,137],"Gasteiger-H\u00fcckel)":[11],"were":[12,40,62],"developed":[13,63,99],"for":[14,25,60],"predicting":[15],"all":[16,98],"three":[17],"enzyme":[18],"kinetic":[19],"parameters":[20,36],"Km,":[21],"Vmax":[22],"Vmax/Km":[24],"catecholic":[26],"substrates":[27,39,51],"of":[28,37,49,72,135],"human":[29],"soluble":[30],"catechol":[31],"O-methyltransferase":[32],"(S-COMT).":[33],"The":[34,112,129],"empirical":[35,121],"45":[38],"correlated":[41,140],"to":[42,102,110],"the":[43,50,66,75,120,126,143],"steric":[44,136],"electronic":[46],"molecular":[47],"fields":[48],"utilizing":[52],"Comparative":[53],"Molecular":[54],"Field":[55],"Analysis":[56],"(CoMFA).":[57],"Alignment":[58],"rules":[59],"CoMFA":[61,131],"based":[64,114],"on":[65,115],"catalytic":[67],"mechanism":[68],"crystal":[70],"structure":[71],"S-COMT,":[73],"analysis":[76],"was":[77,94],"optimized":[78],"using":[79],"an":[80],"all-space":[81],"search":[82],"technique.":[83],"Leave-one-out":[84],"leave-n-out":[86],"cross-validation":[87,92],"(with":[88],"5":[89],"10":[91],"groups)":[93],"carried":[95],"out,":[96],"proved":[101],"be":[103],"statistically":[104],"significant":[105],"q2":[107],"values":[108,122],"up":[109],"0.84.":[111],"MOPAC":[116],"calculations":[118],"predicted":[119],"clearly":[123,141],"better":[124],"than":[125],"Gasteiger-H\u00fcckel":[127],"method.":[128],"derived":[130],"coefficient":[132],"contour":[133],"maps":[134],"electrostatic":[138],"interactions":[139],"S-COMT":[144],"crystallographic":[145],"structures.":[146]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}