{"id":"https://openalex.org/W2578339269","doi":"https://doi.org/10.1109/access.2017.2654062","title":"Chemical Medicine Classification Through Chemical Properties Analysis","display_name":"Chemical Medicine Classification Through Chemical Properties Analysis","publication_year":2017,"publication_date":"2017-01-01","ids":{"openalex":"https://openalex.org/W2578339269","doi":"https://doi.org/10.1109/access.2017.2654062","mag":"2578339269"},"language":"en","primary_location":{"id":"doi:10.1109/access.2017.2654062","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2017.2654062","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1109/access.2017.2654062","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077361284","display_name":"De-Syuan Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"D. G. Huang","raw_affiliation_strings":["School of Computer Science, Dalian University of Technology, Dalian, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, Dalian University of Technology, Dalian, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041592741","display_name":"Lie Guo","orcid":"https://orcid.org/0000-0001-6823-5488"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"L. Guo","raw_affiliation_strings":["School of Computer Science, Dalian University of Technology, Dalian, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, Dalian University of Technology, Dalian, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100642434","display_name":"Haoyu Yang","orcid":"https://orcid.org/0000-0002-1861-0849"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"H. Y. Yang","raw_affiliation_strings":["School of Innovation and Entrepreneurship, Dalian University of Technology, Dalian, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Innovation and Entrepreneurship, Dalian University of Technology, Dalian, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090316866","display_name":"Xianhui Wei","orcid":"https://orcid.org/0009-0004-3352-7279"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"X. P. Wei","raw_affiliation_strings":["School of Computer Science, Dalian University of Technology, Dalian, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Computer Science, Dalian University of Technology, Dalian, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051178997","display_name":"Bo Jin","orcid":"https://orcid.org/0000-0002-4094-7499"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"B. Jin","raw_affiliation_strings":["School of Innovation and Entrepreneurship, Dalian University of Technology, Dalian, China"],"raw_orcid":"https://orcid.org/0000-0002-4094-7499","affiliations":[{"raw_affiliation_string":"School of Innovation and Entrepreneurship, Dalian University of Technology, Dalian, China","institution_ids":["https://openalex.org/I27357992"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5077361284"],"corresponding_institution_ids":["https://openalex.org/I27357992"],"apc_list":{"value":1850,"currency":"USD","value_usd":1850},"apc_paid":{"value":1850,"currency":"USD","value_usd":1850},"fwci":0.7173,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.7123352,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"5","issue":null,"first_page":"1618","last_page":"1623"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9750000238418579,"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"}},{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9598000049591064,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.569827139377594}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.569827139377594}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1109/access.2017.2654062","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2017.2654062","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:0c2d4d1237ad4c9b9e1efc22947d83cb","is_oa":true,"landing_page_url":"https://doaj.org/article/0c2d4d1237ad4c9b9e1efc22947d83cb","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"IEEE Access, Vol 5, Pp 1618-1623 (2017)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1109/access.2017.2654062","is_oa":true,"landing_page_url":"https://doi.org/10.1109/access.2017.2654062","pdf_url":null,"source":{"id":"https://openalex.org/S2485537415","display_name":"IEEE Access","issn_l":"2169-3536","issn":["2169-3536"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Access","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","score":0.44999998807907104,"id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G5908775821","display_name":null,"funder_award_id":"91546123","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1536004033","https://openalex.org/W1981177109","https://openalex.org/W2028297439","https://openalex.org/W2033591223","https://openalex.org/W2044002635","https://openalex.org/W2096729078","https://openalex.org/W2127447444","https://openalex.org/W2143331230","https://openalex.org/W2153577994","https://openalex.org/W2153838454","https://openalex.org/W2159128662","https://openalex.org/W2161863335","https://openalex.org/W2277897549","https://openalex.org/W2465774274","https://openalex.org/W2478490256","https://openalex.org/W2536723159","https://openalex.org/W4205930639","https://openalex.org/W6631987654"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"At":[0],"the":[1,10,19,32,53,59,67,98,104,107,115,119,128,133,141,155,195,205,213,238,259,280],"present":[2],"time,":[3],"only":[4,167],"large":[5],"multinational":[6],"pharmaceutical":[7,71],"companies":[8],"have":[9],"financial":[11],"ability":[12],"to":[13,42,126,172,219,270,278],"research":[14,20,64],"new":[15,25],"drugs.":[16],"Thus,":[17],"reducing":[18],"and":[21,46,65,102,162,182,204,234,258],"development":[22,54],"costs":[23,60],"of":[24,35,61,69,106,114,135,158,174,186,282],"drugs":[26,45,101],"is":[27,151,202,229,269],"an":[28],"important":[29],"subject.":[30],"Through":[31],"in-depth":[33],"mining":[34],"existing":[36,260],"drug":[37,50,63,80,129,143],"data,":[38],"this":[39,74,89,200,226,252,272],"paper":[40,201],"aims":[41],"classify":[43],"unknown":[44],"provide":[47],"assistance":[48],"for":[49,96],"screening":[51],"during":[52],"process.":[55],"This":[56],"will":[57],"reduce":[58],"original":[62],"promote":[66],"transformation":[68],"China\u2019s":[70],"industry.":[72],"In":[73],"paper,":[75],"we":[76,92],"first":[77],"collected":[78],"a":[79,84,94,112,159,163,175,187],"data":[81,90,130,241,255],"set":[82],"using":[83],"Web":[85],"crawler.":[86],"Based":[87],"on":[88,132,231,237],"set,":[91],"derived":[93],"formula":[95,110],"calculating":[97],"similarity":[99,108,134,233],"between":[100],"identified":[103],"parameters":[105],"calculation":[109],"from":[111],"subset":[113],"data.":[116],"We":[117],"used":[118],"<italic":[120],"xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"":[121],"xmlns:xlink=\"http://www.w3.org/1999/xlink\">k</i>":[122],"-nearest":[123],"neighbor":[124],"classifier":[125],"categorize":[127],"based":[131,230],"medicines.":[136],"The":[137],"results":[138,207],"show":[139],"that":[140,173,185],"proposed":[142,198,214],"classification":[144,156,196,227],"model":[145],"can":[146],"achieve":[147],"77.7%":[148],"accuracy,":[149],"which":[150],"far":[152],"better":[153],"than":[154,184],"performance":[157],"decision":[160,169,180,192],"tree":[161],"random":[164,176,188],"forest":[165,177,189],"with":[166,178,190,211,274],"one":[168],"tree,":[170],"similar":[171],"10":[179],"trees,":[181],"worse":[183],"500":[191],"trees.":[193],"Although":[194],"method":[197,228,262],"in":[199,209],"reasonable":[203],"experimental":[206],"are":[208,243,248,256],"line":[210],"expectations,":[212],"technique":[215],"could":[216],"be":[217,264],"improved":[218],"manage":[220],"problems,":[221],"such":[222,245],"as":[223],"overfitting.":[224,283],"Because":[225],"chemical":[232],"depends":[235],"entirely":[236],"available":[239],"training":[240],"(which":[242],"limited),":[244],"fitting":[246],"problems":[247],"inevitable.":[249],"To":[250],"solve":[251],"problem,":[253],"more":[254],"needed":[257],"sampling":[261],"should":[263],"improved.":[265],"One":[266],"possible":[267],"approach":[268],"combine":[271],"algorithm":[273],"ensemble":[275],"learning":[276],"techniques":[277],"avoid":[279],"phenomenon":[281]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}
