{"id":"https://openalex.org/W2913609980","doi":"https://doi.org/10.1021/acs.jcim.8b00876","title":"Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods","display_name":"Classification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods","publication_year":2019,"publication_date":"2019-02-14","ids":{"openalex":"https://openalex.org/W2913609980","doi":"https://doi.org/10.1021/acs.jcim.8b00876","mag":"2913609980","pmid":"https://pubmed.ncbi.nlm.nih.gov/30762371"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00876","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00876","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/A5043221366","display_name":"Zijian Qin","orcid":"https://orcid.org/0000-0002-5458-7906"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zijian Qin","raw_affiliation_strings":["State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100355593","display_name":"Xi Yao","orcid":"https://orcid.org/0000-0001-8300-2148"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yao Xi","raw_affiliation_strings":["State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101674528","display_name":"Shengde Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shengde Zhang","raw_affiliation_strings":["State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002240268","display_name":"Guiping Tu","orcid":null},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guiping Tu","raw_affiliation_strings":["State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China","institution_ids":["https://openalex.org/I75390827"]}]},{"author_position":"last","author":{"id":null,"display_name":"Aixia Yan","orcid":"https://orcid.org/0000-0003-1599-7264"},"institutions":[{"id":"https://openalex.org/I75390827","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52","country_code":"CN","type":"education","lineage":["https://openalex.org/I75390827"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Aixia Yan","raw_affiliation_strings":["State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China"],"raw_orcid":"https://orcid.org/0000-0003-1599-7264","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, Beijing University of Chemical Technology, P.O. Box 53, 15 BeiSanHuan East Road, Beijing 100029, P. R. China","institution_ids":["https://openalex.org/I75390827"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I75390827"],"apc_list":null,"apc_paid":null,"fwci":2.4021,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.87201867,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"59","issue":"5","first_page":"1988","last_page":"2008"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":0.9998000264167786,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9977999925613403,"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/T10274","display_name":"Synthesis and biological activity","score":0.9914000034332275,"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/random-forest","display_name":"Random forest","score":0.859986424446106},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.7988429069519043},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5508648157119751},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4908614754676819},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4862574338912964},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4782494604587555},{"id":"https://openalex.org/keywords/sulfonamide","display_name":"Sulfonamide","score":0.4546433687210083},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4487808346748352},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3925924301147461},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2936505079269409},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17312633991241455}],"concepts":[{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.859986424446106},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.7988429069519043},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5508648157119751},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4908614754676819},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4862574338912964},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4782494604587555},{"id":"https://openalex.org/C2781039511","wikidata":"https://www.wikidata.org/wiki/Q3208529","display_name":"Sulfonamide","level":2,"score":0.4546433687210083},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4487808346748352},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3925924301147461},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2936505079269409},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17312633991241455},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"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},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00876","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00876","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:30762371","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30762371","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":0.75}],"awards":[{"id":"https://openalex.org/G3425284184","display_name":null,"funder_award_id":"21675010","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"},{"id":"https://openalex.org/F4320324303","display_name":"Beijing University of Chemical Technology","ror":"https://ror.org/00df5yc52"},{"id":"https://openalex.org/F4320332163","display_name":"U.S. Food and Drug Administration","ror":"https://ror.org/034xvzb47"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":218,"referenced_works":["https://openalex.org/W105152574","https://openalex.org/W408023015","https://openalex.org/W425532948","https://openalex.org/W1820276227","https://openalex.org/W1927206303","https://openalex.org/W1964907126","https://openalex.org/W1964979835","https://openalex.org/W1965402626","https://openalex.org/W1966268766","https://openalex.org/W1966755261","https://openalex.org/W1968969638","https://openalex.org/W1970558662","https://openalex.org/W1970984566","https://openalex.org/W1971948998","https://openalex.org/W1972128795","https://openalex.org/W1974209438","https://openalex.org/W1974222780","https://openalex.org/W1975597967","https://openalex.org/W1975701470","https://openalex.org/W1976491124","https://openalex.org/W1978503140","https://openalex.org/W1979311021","https://openalex.org/W1979502801","https://openalex.org/W1979577202","https://openalex.org/W1980546804","https://openalex.org/W1980586896","https://openalex.org/W1980745484","https://openalex.org/W1980995111","https://openalex.org/W1982503507","https://openalex.org/W1982767183","https://openalex.org/W1982816726","https://openalex.org/W1983168018","https://openalex.org/W1983290738","https://openalex.org/W1983527298","https://openalex.org/W1984054044","https://openalex.org/W1984550627","https://openalex.org/W1987099799","https://openalex.org/W1987761152","https://openalex.org/W1991422271","https://openalex.org/W1991679402","https://openalex.org/W1992593189","https://openalex.org/W1995338852","https://openalex.org/W1997032474","https://openalex.org/W1997131763","https://openalex.org/W1999798000","https://openalex.org/W2000724113","https://openalex.org/W2000748742","https://openalex.org/W2001138148","https://openalex.org/W2001516093","https://openalex.org/W2002193057","https://openalex.org/W2002809646","https://openalex.org/W2002895224","https://openalex.org/W2003308834","https://openalex.org/W2004572576","https://openalex.org/W2006736076","https://openalex.org/W2007431371","https://openalex.org/W2009102261","https://openalex.org/W2010029383","https://openalex.org/W2010503625","https://openalex.org/W2013263858","https://openalex.org/W2015875329","https://openalex.org/W2017092838","https://openalex.org/W2017480892","https://openalex.org/W2018488725","https://openalex.org/W2018651435","https://openalex.org/W2018983724","https://openalex.org/W2019815534","https://openalex.org/W2019975030","https://openalex.org/W2020116108","https://openalex.org/W2021131389","https://openalex.org/W2024001803","https://openalex.org/W2024009660","https://openalex.org/W2024100277","https://openalex.org/W2026185007","https://openalex.org/W2026409655","https://openalex.org/W2027271126","https://openalex.org/W2027445094","https://openalex.org/W2027597018","https://openalex.org/W2029407509","https://openalex.org/W2029665189","https://openalex.org/W2029996857","https://openalex.org/W2033498682","https://openalex.org/W2033822259","https://openalex.org/W2034376222","https://openalex.org/W2036138298","https://openalex.org/W2036353767","https://openalex.org/W2036789302","https://openalex.org/W2039565384","https://openalex.org/W2039977207","https://openalex.org/W2040555277","https://openalex.org/W2040699235","https://openalex.org/W2041630661","https://openalex.org/W2042098335","https://openalex.org/W2043039809","https://openalex.org/W2043128268","https://openalex.org/W2043212150","https://openalex.org/W2044762028","https://openalex.org/W2049323891","https://openalex.org/W2051009681","https://openalex.org/W2051353352","https://openalex.org/W2054159421","https://openalex.org/W2054197037","https://openalex.org/W2055114921","https://openalex.org/W2055526753","https://openalex.org/W2056703314","https://openalex.org/W2058453956","https://openalex.org/W2059125653","https://openalex.org/W2059735995","https://openalex.org/W2062438128","https://openalex.org/W2064260820","https://openalex.org/W2066622170","https://openalex.org/W2067643409","https://openalex.org/W2069901076","https://openalex.org/W2071700610","https://openalex.org/W2073459066","https://openalex.org/W2074667390","https://openalex.org/W2076955543","https://openalex.org/W2077365401","https://openalex.org/W2077475587","https://openalex.org/W2077490607","https://openalex.org/W2077629633","https://openalex.org/W2079851043","https://openalex.org/W2082306701","https://openalex.org/W2082705938","https://openalex.org/W2084226209","https://openalex.org/W2085142368","https://openalex.org/W2085589259","https://openalex.org/W2087609704","https://openalex.org/W2088005065","https://openalex.org/W2089290592","https://openalex.org/W2090110679","https://openalex.org/W2092133801","https://openalex.org/W2095001632","https://openalex.org/W2101234009","https://openalex.org/W2102774552","https://openalex.org/W2103797244","https://openalex.org/W2105318758","https://openalex.org/W2107019802","https://openalex.org/W2109126671","https://openalex.org/W2112845321","https://openalex.org/W2117978620","https://openalex.org/W2123936464","https://openalex.org/W2126282514","https://openalex.org/W2126664383","https://openalex.org/W2127760066","https://openalex.org/W2133698758","https://openalex.org/W2139244800","https://openalex.org/W2141382323","https://openalex.org/W2151512266","https://openalex.org/W2152893683","https://openalex.org/W2154173380","https://openalex.org/W2168398937","https://openalex.org/W2171933050","https://openalex.org/W2172989425","https://openalex.org/W2173448096","https://openalex.org/W2175781917","https://openalex.org/W2175918357","https://openalex.org/W2177033145","https://openalex.org/W2179144616","https://openalex.org/W2179650295","https://openalex.org/W2187089797","https://openalex.org/W2197903870","https://openalex.org/W2217045346","https://openalex.org/W2237661140","https://openalex.org/W2250473564","https://openalex.org/W2282092739","https://openalex.org/W2308589342","https://openalex.org/W2308745546","https://openalex.org/W2309940968","https://openalex.org/W2313297207","https://openalex.org/W2313874583","https://openalex.org/W2319991820","https://openalex.org/W2323860992","https://openalex.org/W2325030053","https://openalex.org/W2329430018","https://openalex.org/W2330388186","https://openalex.org/W2332489486","https://openalex.org/W2338130275","https://openalex.org/W2346597486","https://openalex.org/W2346652445","https://openalex.org/W2375861312","https://openalex.org/W2422039834","https://openalex.org/W2461441181","https://openalex.org/W2518586256","https://openalex.org/W2519813712","https://openalex.org/W2547354443","https://openalex.org/W2552087272","https://openalex.org/W2564342551","https://openalex.org/W2564779479","https://openalex.org/W2593895779","https://openalex.org/W2596866178","https://openalex.org/W2605680075","https://openalex.org/W2722472079","https://openalex.org/W2748988734","https://openalex.org/W2783703963","https://openalex.org/W2790062274","https://openalex.org/W2792961161","https://openalex.org/W2800164052","https://openalex.org/W2803933074","https://openalex.org/W2883664407","https://openalex.org/W2886867942","https://openalex.org/W2895333759","https://openalex.org/W2897403844","https://openalex.org/W2898565091","https://openalex.org/W2901690207","https://openalex.org/W2911964244","https://openalex.org/W2949972563","https://openalex.org/W2950146576","https://openalex.org/W2950299427","https://openalex.org/W2950437591","https://openalex.org/W2950555051","https://openalex.org/W2950942577","https://openalex.org/W2951100061","https://openalex.org/W2951287520","https://openalex.org/W2951725785","https://openalex.org/W2951757604","https://openalex.org/W4239510810","https://openalex.org/W4243041475"],"related_works":["https://openalex.org/W4200112873","https://openalex.org/W2955796858","https://openalex.org/W4224941037","https://openalex.org/W2004826645","https://openalex.org/W4363647452","https://openalex.org/W4387327236","https://openalex.org/W2183488467","https://openalex.org/W1990237101","https://openalex.org/W4309907966","https://openalex.org/W4387896287"],"abstract_inverted_index":{"This":[0],"work":[1],"reports":[2],"the":[3,8,95,105,112,122,146],"classification":[4,43,81],"study":[5,155],"conducted":[6],"on":[7],"biggest":[9],"COX-2":[10,19,62,114],"inhibitor":[11],"data":[12,68],"set":[13,69,98],"so":[14],"far.":[15],"Using":[16],"2925":[17,61,113],"diverse":[18],"inhibitors":[20,63,115],"collected":[21],"from":[22],"168":[23],"pieces":[24],"of":[25,55,70,94,125],"literature,":[26],"we":[27],"applied":[28],"machine":[29,34],"learning":[30],"methods,":[31],"support":[32],"vector":[33],"(SVM)":[35],"and":[36,48,57,78,121,140],"random":[37],"forest":[38],"(RF),":[39],"to":[40,66,101,165],"develop":[41],"12":[42,79],"models.":[44],"The":[45,60,90,150],"best":[46,91],"SVM":[47],"RF":[49,106],"models":[50,82,151],"resulted":[51],"in":[52,153],"MCC":[53,86,92],"values":[54,87],"0.73":[56],"0.72,":[58],"respectively.":[59],"were":[64,83,116,128],"reduced":[65],"a":[67],"1630":[71],"molecules":[72],"by":[73,104],"removing":[74],"intermediately":[75],"active":[76],"inhibitors,":[77],"new":[80],"constructed,":[84],"yielding":[85],"above":[88],"0.72.":[89],"value":[93],"external":[96],"test":[97],"was":[99],"predicted":[100],"be":[102],"0.68":[103],"model":[107],"using":[108],"ECFP_4":[109],"fingerprints.":[110],"Moreover,":[111],"clustered":[117],"into":[118],"eight":[119],"subsets,":[120],"structural":[123],"features":[124],"each":[126],"subset":[127],"investigated.":[129],"We":[130],"identified":[131],"substructures":[132],"important":[133],"for":[134,161],"activity":[135],"including":[136],"halogen,":[137],"carboxyl,":[138],"sulfonamide,":[139],"methanesulfonyl":[141],"groups,":[142],"as":[143,145,158],"well":[144],"aromatic":[147],"nitrogen":[148],"atoms.":[149],"developed":[152],"this":[154],"could":[156],"serve":[157],"useful":[159],"tools":[160],"compound":[162],"screening":[163],"prior":[164],"lab":[166],"tests.":[167]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}