乐胖代购免代理版

{"id":"https://openalex.org/W3199467597","doi":"https://doi.org/10.1021/acs.jcim.1c00692","title":"QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach","display_name":"QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach","publication_year":2021,"publication_date":"2021-09-23","ids":{"openalex":"https://openalex.org/W3199467597","doi":"https://doi.org/10.1021/acs.jcim.1c00692","mag":"3199467597","pmid":"https://pubmed.ncbi.nlm.nih.gov/34554736"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00692","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":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5079392465","display_name":"Dmitry Zankov","orcid":"https://orcid.org/0000-0002-6201-3347"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR","RU"],"is_corresponding":false,"raw_author_name":"Dmitry V. Zankov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia","Laboratory of Chemoinformatics, Institute Le Bel, University of Strasbourg, B. Pascal 4, 67081 Strasbourg, France"],"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]},{"raw_affiliation_string":"Laboratory of Chemoinformatics, Institute Le Bel, University of Strasbourg, B. Pascal 4, 67081 Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074694371","display_name":"Mariia Matveieva","orcid":"https://orcid.org/0000-0001-5373-9923"},"institutions":[{"id":"https://openalex.org/I4210146721","display_name":"Institute of Molecular and Translational Medicine","ror":"https://ror.org/041e7q719","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I4210146721"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Mariia Matveieva","raw_affiliation_strings":["Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I4210146721","https://openalex.org/I70703428"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110895032","display_name":"Aleksandra Nikonenko","orcid":null},"institutions":[{"id":"https://openalex.org/I4210146721","display_name":"Institute of Molecular and Translational Medicine","ror":"https://ror.org/041e7q719","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I4210146721"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Aleksandra V. Nikonenko","raw_affiliation_strings":["Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I4210146721","https://openalex.org/I70703428"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091636547","display_name":"Ramil Nugmanov","orcid":"https://orcid.org/0000-0002-8541-9681"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Ramil I. Nugmanov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia"],"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090062144","display_name":"Igor I. Baskin","orcid":"https://orcid.org/0000-0003-0874-1148"},"institutions":[{"id":"https://openalex.org/I174306211","display_name":"Technion \u2013 Israel Institute of Technology","ror":"https://ror.org/03qryx823","country_code":"IL","type":"education","lineage":["https://openalex.org/I174306211"]}],"countries":["IL"],"is_corresponding":false,"raw_author_name":"Igor I. Baskin","raw_affiliation_strings":["Department of Materials Science and Engineering, Technion\u2014Israel Institute of Technology, 3200003 Haifa, Israel"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, Technion\u2014Israel Institute of Technology, 3200003 Haifa, Israel","institution_ids":["https://openalex.org/I174306211"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Laboratory of Chemoinformatics, Institute Le Bel, University of Strasbourg, B. Pascal 4, 67081 Strasbourg, France"],"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics, Institute Le Bel, University of Strasbourg, B. Pascal 4, 67081 Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080175337","display_name":"Pavel Polishchuk","orcid":"https://orcid.org/0000-0001-5088-8149"},"institutions":[{"id":"https://openalex.org/I4210146721","display_name":"Institute of Molecular and Translational Medicine","ror":"https://ror.org/041e7q719","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I4210146721"]},{"id":"https://openalex.org/I70703428","display_name":"Palack\u00fd University Olomouc","ror":"https://ror.org/04qxnmv42","country_code":"CZ","type":"education","lineage":["https://openalex.org/I70703428"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Pavel Polishchuk","raw_affiliation_strings":["Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic"],"affiliations":[{"raw_affiliation_string":"Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palack\u00fd University and University Hospital in Olomouc, Hnevotinska 5, 77900 Olomouc, Czech Republic","institution_ids":["https://openalex.org/I4210146721","https://openalex.org/I70703428"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058265669","display_name":"Timur Madzhidov","orcid":"https://orcid.org/0000-0002-3834-6985"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Timur I. Madzhidov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia"],"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya 29, 420111 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]}],"institution_assertions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5070041767","https://openalex.org/A5080175337","https://openalex.org/A5058265669"],"corresponding_institution_ids":["https://openalex.org/I68947357","https://openalex.org/I4210146721","https://openalex.org/I70703428","https://openalex.org/I21203515"],"apc_list":null,"apc_paid":null,"fwci":2.912,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.999883,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":95},"biblio":{"volume":"61","issue":"10","first_page":"4913","last_page":"4923"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9823,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9632,"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/molecular-descriptor","display_name":"Molecular descriptor","score":0.56368923},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.46714044}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9511795},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.56368923},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.538052},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.53756773},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.48985097},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.46714044},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.42312768},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32088012},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.1571711}],"mesh":[],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00692","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":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34554736","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.57,"id":"https://metadata.un.org/sdg/7"}],"grants":[{"funder":"https://openalex.org/F4320321005","funder_display_name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","award_id":"MSMT-5727/2018-2"},{"funder":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation","award_id":"19-73-10137"},{"funder":"https://openalex.org/F4320327494","funder_display_name":"Ministry of Science and Higher Education of the Russian Federation","award_id":"14.587.21.0049"}],"datasets":[],"versions":[],"referenced_works_count":39,"referenced_works":["https://openalex.org/W1503809876","https://openalex.org/W1565746575","https://openalex.org/W1693343509","https://openalex.org/W1976848779","https://openalex.org/W1983718476","https://openalex.org/W1984811139","https://openalex.org/W1991619291","https://openalex.org/W1996228494","https://openalex.org/W1998228029","https://openalex.org/W2010792435","https://openalex.org/W2026610312","https://openalex.org/W2030763112","https://openalex.org/W2040804024","https://openalex.org/W2051459729","https://openalex.org/W2057767448","https://openalex.org/W2063060349","https://openalex.org/W2065905896","https://openalex.org/W2076368829","https://openalex.org/W2087911427","https://openalex.org/W2100132813","https://openalex.org/W2110119381","https://openalex.org/W2134282875","https://openalex.org/W2134967712","https://openalex.org/W2244785476","https://openalex.org/W24003475","https://openalex.org/W2531897166","https://openalex.org/W2560886373","https://openalex.org/W2770878706","https://openalex.org/W2806547269","https://openalex.org/W2892035503","https://openalex.org/W2902128418","https://openalex.org/W2991426804","https://openalex.org/W2998842880","https://openalex.org/W2999905431","https://openalex.org/W3039711511","https://openalex.org/W3136810440","https://openalex.org/W3184716718","https://openalex.org/W3187155755","https://openalex.org/W49274203"],"related_works":["https://openalex.org/W4379468083","https://openalex.org/W3159291941","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2080075000","https://openalex.org/W2063120953","https://openalex.org/W2026843845","https://openalex.org/W1978931025","https://openalex.org/W1518515965"],"abstract_inverted_index":{"Modern":[0],"QSAR":[1,112],"approaches":[2],"have":[3],"wide":[4],"practical":[5],"applications":[6],"in":[7,29,40,67,115,163],"drug":[8],"discovery":[9],"for":[10,126,135],"designing":[11],"potentially":[12],"bioactive":[13,52,174],"molecules.":[14],"If":[15],"such":[16],"models":[17,42,104],"are":[18],"based":[19,90,107],"on":[20,91,108,146],"the":[21,30,47,56,76,100,109,127,152],"use":[22],"of":[23,33,49,102],"2D":[24,123],"descriptors,":[25],"important":[26],"information":[27],"contained":[28],"spatial":[31],"structures":[32],"molecules":[34],"is":[35,46,119,156],"lost.":[36],"The":[37,59,141],"major":[38],"problem":[39],"constructing":[41],"using":[43],"3D":[44,132],"descriptors":[45,124,133],"choice":[48],"a":[50,72,136],"putative":[51],"conformation,":[53],"which":[54,116],"affects":[55],"predictive":[57],"performance.":[58,97],"multi-instance":[60,85],"(MI)":[61],"learning":[62],"approach":[63,114],"considering":[64],"multiple":[65],"conformations":[66],"model":[68],"training":[69],"could":[70],"be":[71],"reasonable":[73],"solution":[74],"to":[75],"above":[77],"problem.":[78],"In":[79],"this":[80],"study,":[81],"we":[82],"implemented":[83],"several":[84],"algorithms,":[86],"both":[87],"conventional":[88],"and":[89,94,166],"deep":[92],"learning,":[93],"investigated":[95],"their":[96],"We":[98],"compared":[99],"performance":[101],"MI-QSAR":[103,160],"with":[105],"those":[106],"classical":[110],"single-instance":[111],"(SI-QSAR)":[113],"each":[117],"molecule":[118],"encoded":[120],"by":[121],"either":[122],"computed":[125],"corresponding":[128],"molecular":[129],"graph":[130],"or":[131],"issued":[134],"single":[137],"lowest":[138],"energy":[139],"conformation.":[140],"calculations":[142],"were":[143],"carried":[144],"out":[145],"175":[147],"data":[148],"sets":[149],"extracted":[150],"from":[151],"ChEMBL23":[153],"database.":[154],"It":[155],"demonstrated":[157],"that":[158],"(i)":[159],"outperforms":[161],"SI-QSAR":[162],"numerous":[164],"cases":[165],"(ii)":[167],"MI":[168],"algorithms":[169],"can":[170],"automatically":[171],"identify":[172],"plausible":[173],"conformations.":[175]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W3199467597","counts_by_year":[{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":3}],"updated_date":"2024-12-10T18:16:39.603697","created_date":"2021-09-27"}