{"id":"https://openalex.org/W2747326750","doi":"https://doi.org/10.1145/3107411.3108179","title":"Study of Antidepressant Molecular Structure Leading to Safer Dosing","display_name":"Study of Antidepressant Molecular Structure Leading to Safer Dosing","publication_year":2017,"publication_date":"2017-08-20","ids":{"openalex":"https://openalex.org/W2747326750","doi":"https://doi.org/10.1145/3107411.3108179","mag":"2747326750"},"language":"en","primary_location":{"id":"doi:10.1145/3107411.3108179","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3107411.3108179","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 8th ACM International Conference on Bioinformatics, Computational Biology,and Health Informatics","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5071984818","display_name":"Meera Garg","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Meera Garg","raw_affiliation_strings":["Charter School of Wilmington, Wilmington, DE, USA"],"affiliations":[{"raw_affiliation_string":"Charter School of Wilmington, Wilmington, DE, USA","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5071984818"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.14369341,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"575","last_page":"575"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.977400004863739,"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":0.977400004863739,"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":0.940500020980835,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9351999759674072,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6276962757110596},{"id":"https://openalex.org/keywords/public-key-infrastructure","display_name":"Public key infrastructure","score":0.5281785726547241},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46041470766067505},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.43327295780181885},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.41084030270576477},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.410753071308136},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.40956345200538635},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3659623861312866},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.253389835357666},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.20349040627479553},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1966174840927124},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17355462908744812},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.1397215723991394},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09223133325576782},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.08953571319580078},{"id":"https://openalex.org/keywords/computer-security","display_name":"Computer security","score":0.08117935061454773}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6276962757110596},{"id":"https://openalex.org/C72648740","wikidata":"https://www.wikidata.org/wiki/Q658476","display_name":"Public key infrastructure","level":4,"score":0.5281785726547241},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46041470766067505},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.43327295780181885},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.41084030270576477},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.410753071308136},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.40956345200538635},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3659623861312866},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.253389835357666},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.20349040627479553},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1966174840927124},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17355462908744812},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.1397215723991394},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09223133325576782},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.08953571319580078},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.08117935061454773},{"id":"https://openalex.org/C203062551","wikidata":"https://www.wikidata.org/wiki/Q201339","display_name":"Public-key cryptography","level":3,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C148730421","wikidata":"https://www.wikidata.org/wiki/Q141090","display_name":"Encryption","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1145/3107411.3108179","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3107411.3108179","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 8th ACM International Conference on Bioinformatics, Computational Biology,and Health Informatics","raw_type":"proceedings-article"},{"id":"pmh:oai:ir.library.illinoisstate.edu:beer-1110","is_oa":false,"landing_page_url":"https://ir.library.illinoisstate.edu/beer/2017/poster/1","pdf_url":null,"source":{"id":"https://openalex.org/S4377196502","display_name":"ISU Red - Research and eData (Illinois State University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I47301684","host_organization_name":"Illinois State University","host_organization_lineage":["https://openalex.org/I47301684"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Annual Symposium on Biomathematics and Ecology Education and Research","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6200000047683716,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":1,"referenced_works":["https://openalex.org/W2403162773"],"related_works":["https://openalex.org/W3129816939","https://openalex.org/W2912862995","https://openalex.org/W2985427592","https://openalex.org/W2387152933","https://openalex.org/W2101501829","https://openalex.org/W2356023093","https://openalex.org/W2400569965","https://openalex.org/W2060263731","https://openalex.org/W2003194288","https://openalex.org/W391093122"],"abstract_inverted_index":{"In":[0],"this":[1,136,188],"study":[2],"the":[3,45,49,53,56,80,86,94,97,101,138,143,147,157,164,173],"structures":[4],"of":[5,44,48,55,96,163],"16":[6,25,144],"molecules":[7,26,145],"with":[8],"known":[9,158],"pKi":[10,77,99,118,120,140,159,174,180],"values":[11,78,141,160,175,181],"for":[12,142,161,176,182,191],"CYP2D6":[13,57],"inhibition":[14,54],"were":[15,32,150,154,185],"evaluated":[16],"in":[17,51,146],"silico":[18],"and":[19,79,152],"quantified":[20],"using":[21,64],"molecular":[22,46,82,90],"descriptors.":[23],"The":[24,42,166],"had":[27,92],"similar":[28,40],"structures,":[29],"as":[30,193],"they":[31,153],"all":[33],"either":[34],"SSRIs,":[35],"SNRIs,":[36],"or":[37],"other":[38],"molecularly":[39],"drugs.":[41],"role":[43],"structure":[47],"drugs":[50,204],"predicting":[52],"enzyme":[58],"was":[59,62,104,168],"evaluated.":[60],"This":[61],"done":[63],"a":[65,70,74,116],"mathematical":[66],"model":[67,103,167],"that":[68,88,109],"established":[69],"linear":[71],"relationship":[72],"between":[73,202],"drug's":[75,81,117],"predicted":[76,98,139],"structure.":[83],"After":[84],"measuring":[85],"effect":[87],"different":[89],"descriptors":[91,108],"on":[93],"accuracy":[95],"values,":[100],"math":[102],"limited":[105],"to":[106,114,171,199],"4":[107],"provided":[110],"reasonably":[111],"good":[112],"fit":[113],"predict":[115,172],"inhibition:":[119],"=":[121],"2.56272":[122],"+":[123,126,129,132],"(-0.68072":[124],"logS)":[125],"(2.49311":[127],"PC+)":[128],"(-1.48765":[130],"SlogP)":[131],"(-0.09520":[133],"TPSA).":[134],"Using":[135],"model,":[137],"test":[148],"set":[149],"calculated,":[151],"cross-validated":[155],"against":[156],"each":[162],"molecules.":[165],"then":[169],"used":[170],"3":[177],"antidepressants":[178],"whose":[179],"inhibiting":[183],"2D6":[184],"unknown.":[186],"Knowing":[187],"is":[189],"imperative":[190],"physicians,":[192],"incorrect":[194],"dosed":[195],"medications":[196],"can":[197],"lead":[198],"deadly":[200],"synergy":[201],"various":[203],"(drug-drug":[205],"interactions).":[206]},"counts_by_year":[],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}