{"id":"https://openalex.org/W2592584781","doi":"https://doi.org/10.1021/acs.jcim.6b00529","title":"PatchSearch: A Fast Computational Method for Off-Target Detection","display_name":"PatchSearch: A Fast Computational Method for Off-Target Detection","publication_year":2017,"publication_date":"2017-03-10","ids":{"openalex":"https://openalex.org/W2592584781","doi":"https://doi.org/10.1021/acs.jcim.6b00529","mag":"2592584781","pmid":"https://pubmed.ncbi.nlm.nih.gov/28282119"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00529","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/A5015076239","display_name":"In\u00e8s Rasolohery","orcid":null},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"In\u00e8s Rasolohery","raw_affiliation_strings":["Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France"],"affiliations":[{"raw_affiliation_string":"Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076907861","display_name":"Gautier Moroy","orcid":"https://orcid.org/0000-0002-8973-0477"},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gautier Moroy","raw_affiliation_strings":["Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France"],"affiliations":[{"raw_affiliation_string":"Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I204730241","https://openalex.org/I154526488"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009885471","display_name":"Fr\u00e9d\u00e9ric Guyon","orcid":"https://orcid.org/0000-0003-3740-1839"},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Fr\u00e9d\u00e9ric Guyon","raw_affiliation_strings":["Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France"],"affiliations":[{"raw_affiliation_string":"Mol\u00e9cules Th\u00e9rapeutiques\rin Silico, UMRS 973, Universit\u00e9 Paris Diderot, INSERM, F-75013 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.771,"has_fulltext":true,"fulltext_origin":"ngrams","cited_by_count":11,"citation_normalized_percentile":{"value":0.838859,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":86,"max":87},"biblio":{"volume":"57","issue":"4","first_page":"769","last_page":"777"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991,"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":0.9991,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9909,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9879,"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":[],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5711811},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38014013}],"mesh":[{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":"","qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":"","qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00529","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://hal.archives-ouvertes.fr/hal-03824559","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":["Centre National de la Recherche Scientifique"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://hal.science/hal-03824559","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":["Centre National de la Recherche Scientifique"],"type":"repository"},"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/28282119","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":[{"score":0.74,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"grants":[{"funder":"https://openalex.org/F4320320893","funder_display_name":"Institut National de la Sant\u00e9 et de la Recherche M\u00e9dicale","award_id":null}],"datasets":[],"versions":[],"referenced_works_count":53,"referenced_works":["https://openalex.org/W1585234850","https://openalex.org/W1614421135","https://openalex.org/W1663154925","https://openalex.org/W1965907701","https://openalex.org/W1970407818","https://openalex.org/W1974638435","https://openalex.org/W1975875968","https://openalex.org/W1979954275","https://openalex.org/W1982885147","https://openalex.org/W1986046522","https://openalex.org/W1988452823","https://openalex.org/W1992578437","https://openalex.org/W1999318478","https://openalex.org/W2009313526","https://openalex.org/W2015147525","https://openalex.org/W2021954541","https://openalex.org/W2030952396","https://openalex.org/W2030991907","https://openalex.org/W2040595595","https://openalex.org/W2042647264","https://openalex.org/W2043583897","https://openalex.org/W2046581055","https://openalex.org/W2047399603","https://openalex.org/W2048089273","https://openalex.org/W2049334204","https://openalex.org/W2059981954","https://openalex.org/W2060109055","https://openalex.org/W2071818582","https://openalex.org/W2075986011","https://openalex.org/W2081492752","https://openalex.org/W2085833518","https://openalex.org/W2096039340","https://openalex.org/W2100772783","https://openalex.org/W2103126992","https://openalex.org/W2103935383","https://openalex.org/W2112946416","https://openalex.org/W2116007667","https://openalex.org/W2117164735","https://openalex.org/W2118089677","https://openalex.org/W2119470100","https://openalex.org/W2121429516","https://openalex.org/W2124156397","https://openalex.org/W2126359798","https://openalex.org/W2127587566","https://openalex.org/W2138770756","https://openalex.org/W2146940292","https://openalex.org/W2153198759","https://openalex.org/W2160867640","https://openalex.org/W2165565773","https://openalex.org/W2220358814","https://openalex.org/W2265028324","https://openalex.org/W2402506318","https://openalex.org/W4252598997"],"related_works":["https://openalex.org/W4396701345","https://openalex.org/W4396696052","https://openalex.org/W4395014643","https://openalex.org/W4391375266","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2382290278","https://openalex.org/W2376932109","https://openalex.org/W2358668433","https://openalex.org/W2001405890"],"abstract_inverted_index":{"Many":[0],"therapeutic":[1],"molecules":[2],"are":[3,148],"known":[4],"to":[5,27,35,37,43,113],"bind":[6],"several":[7],"proteins,":[8],"which":[9],"can":[10,25],"be":[11,131],"different":[12],"from":[13,111],"the":[14,87,127,134,142],"initially":[15],"targeted":[16],"one.":[17],"Such":[18],"unexpected":[19],"interactions":[20],"with":[21,69],"proteins":[22],"called":[23],"off-targets":[24],"lead":[26],"adverse":[28],"effects.":[29],"Potential":[30],"off-target":[31],"identification":[32,136],"is":[33,76],"important":[34],"predict":[36],"avoid":[38],"drug":[39],"side":[40],"effects":[41],"or":[42],"discover":[44],"new":[45,53],"targets":[46],"for":[47,62],"existing":[48],"drugs.":[49],"We":[50],"propose":[51],"a":[52,70,100],"program":[54,140],"named":[55],"PatchSearch":[56,128],"that":[57,126],"implements":[58],"local":[59],"nonsequential":[60],"searching":[61],"similar":[63],"binding":[64],"sites":[65],"on":[66,78,99,106],"protein":[67,117],"surfaces":[68],"controlled":[71],"amount":[72],"of":[73,80,103,137],"flexibility.":[74],"It":[75],"based":[77],"detection":[79],"quasi-cliques":[81],"in":[82,122,133,145],"product":[83],"graphs":[84],"representing":[85],"all":[86],"possible":[88],"matchings":[89],"between":[90],"two":[91],"compared":[92],"structures.":[93,118],"This":[94],"method":[95,129],"has":[96],"been":[97],"benchmarked":[98],"large":[101],"diversity":[102],"ligands":[104],"and":[105,141],"five":[107],"data":[108],"sets":[109],"ranging":[110],"12":[112],"more":[114],"than":[115],"7000":[116],"The":[119,139],"experiments":[120],"conducted":[121],"this":[123,146],"study":[124],"show":[125],"could":[130],"useful":[132],"early":[135],"off-targets.":[138],"benchmarks":[143],"presented":[144],"paper":[147],"available":[149],"as":[150],"an":[151],"R":[152],"package":[153],"at":[154],"https://github.com/MTiPatchSearch":[155],".":[156]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W2592584781","counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2024-12-10T09:03:36.684657","created_date":"2017-03-16"}