{"id":"https://openalex.org/W2080378859","doi":"https://doi.org/10.1021/ci500323t","title":"Prediction of Chemical Biodegradability Using Support Vector Classifier Optimized with Differential Evolution","display_name":"Prediction of Chemical Biodegradability Using Support Vector Classifier Optimized with Differential Evolution","publication_year":2014,"publication_date":"2014-08-18","ids":{"openalex":"https://openalex.org/W2080378859","doi":"https://doi.org/10.1021/ci500323t","mag":"2080378859","pmid":"https://pubmed.ncbi.nlm.nih.gov/25133742"},"language":"en","primary_location":{"id":"doi:10.1021/ci500323t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500323t","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5006878214","display_name":"Qi Cao","orcid":"https://orcid.org/0000-0002-0411-8247"},"institutions":[{"id":"https://openalex.org/I52604927","display_name":"PLA Army Service Academy","ror":"https://ror.org/02syyrn67","country_code":"CN","type":"education","lineage":["https://openalex.org/I52604927"]},{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Qi Cao","raw_affiliation_strings":["Department\rof Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","Department\rof Training, Logistical Engineering University, Chongqing 401311, China","Department#R#of Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Department\rof Training, Logistical Engineering University, Chongqing 401311, China","institution_ids":["https://openalex.org/I52604927"]},{"raw_affiliation_string":"Department#R#of Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","institution_ids":["https://openalex.org/I57206974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109953478","display_name":"K. M. Leung","orcid":null},"institutions":[{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"K. M. Leung","raw_affiliation_strings":["Department\rof Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","Department#R#of Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Department#R#of Computer Science and Engineering, Polytechnic School of Engineering, New York University, Brooklyn, New York 11201, United States","institution_ids":["https://openalex.org/I57206974"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5006878214"],"corresponding_institution_ids":["https://openalex.org/I52604927","https://openalex.org/I57206974"],"apc_list":null,"apc_paid":null,"fwci":0.2797,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.5868237,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"54","issue":"9","first_page":"2515","last_page":"2523"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9649999737739563,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9649999737739563,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9344000220298767,"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/T14249","display_name":"Water Quality Monitoring and Analysis","score":0.925599992275238,"subfield":{"id":"https://openalex.org/subfields/2311","display_name":"Industrial and Manufacturing Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/classifier","display_name":"Classifier (UML)","score":0.7464981079101562},{"id":"https://openalex.org/keywords/particle-swarm-optimization","display_name":"Particle swarm optimization","score":0.7003210783004761},{"id":"https://openalex.org/keywords/differential-evolution","display_name":"Differential evolution","score":0.6195775866508484},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5997356176376343},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5262305736541748},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.49843335151672363},{"id":"https://openalex.org/keywords/hyperparameter-optimization","display_name":"Hyperparameter optimization","score":0.48758047819137573},{"id":"https://openalex.org/keywords/biodegradation","display_name":"Biodegradation","score":0.42226314544677734},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4215685725212097},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.36873573064804077},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3520299196243286},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3301846981048584},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1425965428352356},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07779636979103088}],"concepts":[{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.7464981079101562},{"id":"https://openalex.org/C85617194","wikidata":"https://www.wikidata.org/wiki/Q2072794","display_name":"Particle swarm optimization","level":2,"score":0.7003210783004761},{"id":"https://openalex.org/C74750220","wikidata":"https://www.wikidata.org/wiki/Q2662197","display_name":"Differential evolution","level":2,"score":0.6195775866508484},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5997356176376343},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5262305736541748},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.49843335151672363},{"id":"https://openalex.org/C10485038","wikidata":"https://www.wikidata.org/wiki/Q48996162","display_name":"Hyperparameter optimization","level":3,"score":0.48758047819137573},{"id":"https://openalex.org/C157021035","wikidata":"https://www.wikidata.org/wiki/Q696715","display_name":"Biodegradation","level":2,"score":0.42226314544677734},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4215685725212097},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.36873573064804077},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3520299196243286},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3301846981048584},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1425965428352356},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07779636979103088},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019418","descriptor_name":"Evolution, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019418","descriptor_name":"Evolution, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019418","descriptor_name":"Evolution, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500323t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500323t","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:25133742","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25133742","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15","score":0.5299999713897705}],"awards":[{"id":"https://openalex.org/G3365061079","display_name":null,"funder_award_id":"2012AA063501","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G8109174379","display_name":null,"funder_award_id":"201203170027","funder_id":"https://openalex.org/F4320322725","funder_display_name":"China Scholarship Council"}],"funders":[{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W1995845103","https://openalex.org/W2034115912","https://openalex.org/W2036720231","https://openalex.org/W2041869201","https://openalex.org/W2053486065","https://openalex.org/W2070230278","https://openalex.org/W2072613728","https://openalex.org/W2074166357","https://openalex.org/W2091676331","https://openalex.org/W2118012246","https://openalex.org/W2141854801","https://openalex.org/W2148603752","https://openalex.org/W2148842928","https://openalex.org/W2154993725","https://openalex.org/W2155567436","https://openalex.org/W2158143121","https://openalex.org/W2170406484","https://openalex.org/W4210868560","https://openalex.org/W4230674625"],"related_works":["https://openalex.org/W3006534613","https://openalex.org/W3150851457","https://openalex.org/W2972590550","https://openalex.org/W2077174545","https://openalex.org/W2413403697","https://openalex.org/W2031529581","https://openalex.org/W3145333455","https://openalex.org/W2003904901","https://openalex.org/W2767141225","https://openalex.org/W2100623403"],"abstract_inverted_index":{"Reliable":[0],"computer":[1],"models":[2,138],"for":[3,17,60,141,153],"the":[4,25,31,40,44,52,72,77,99,103,131],"prediction":[5,151],"of":[6,24,43,74,79,88,102],"chemical":[7,63,154],"biodegradability":[8,64],"from":[9],"molecular":[10],"descriptors":[11],"and":[12,20,84,111,119,149],"fingerprints":[13],"are":[14],"very":[15],"important":[16],"making":[18],"health":[19],"environmental":[21],"decisions.":[22],"Coupling":[23],"differential":[26],"evolution":[27],"(DE)":[28],"algorithm":[29],"with":[30,114],"support":[32],"vector":[33],"classifier":[34,45,50,107],"(SVC)":[35],"in":[36,47,57,62],"order":[37],"to":[38,70],"optimize":[39],"main":[41],"parameters":[42,101],"resulted":[46],"an":[48],"improved":[49],"called":[51],"DE-SVC,":[53],"which":[54],"is":[55,145],"introduced":[56],"this":[58],"paper":[59],"use":[61],"studies.":[65,143],"The":[66,105,124],"DE-SVC":[67,132],"was":[68],"applied":[69],"predict":[71],"biodegradation":[73],"chemicals":[75],"on":[76],"basis":[78],"extensive":[80],"sample":[81],"data":[82],"sets":[83],"known":[85],"structural":[86],"features":[87],"molecules.":[89],"Our":[90],"optimization":[91,122],"experiments":[92,126],"showed":[93,129],"that":[94,130],"DE":[95],"can":[96],"efficiently":[97],"find":[98],"proper":[100],"SVC.":[104],"resulting":[106],"possesses":[108],"strong":[109],"robustness":[110],"reliability":[112],"compared":[113],"grid":[115],"search,":[116],"genetic":[117],"algorithm,":[118],"particle":[120],"swarm":[121],"methods.":[123],"classification":[125,135],"conducted":[127],"here":[128],"exhibits":[133],"better":[134],"performance":[136],"than":[137],"previously":[139],"used":[140],"such":[142],"It":[144],"a":[146],"more":[147],"effective":[148],"efficient":[150],"model":[152],"biodegradability.":[155]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2017,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}