{"id":"https://openalex.org/W4391346150","doi":"https://doi.org/10.1186/s13321-023-00799-5","title":"Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors","display_name":"Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors","publication_year":2024,"publication_date":"2024-01-30","ids":{"openalex":"https://openalex.org/W4391346150","doi":"https://doi.org/10.1186/s13321-023-00799-5","pmid":"https://pubmed.ncbi.nlm.nih.gov/38291477"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-023-00799-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00799-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00799-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00799-5","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076209224","display_name":"Jiangxia Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jiangxia Wu","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101732741","display_name":"Yihao Chen","orcid":"https://orcid.org/0000-0002-3317-1995"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yihao Chen","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072166404","display_name":"Jingxing Wu","orcid":"https://orcid.org/0000-0003-1402-9851"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jingxing Wu","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061336382","display_name":"Duancheng Zhao","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Duancheng Zhao","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081855277","display_name":"Jindi Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jindi Huang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001563632","display_name":"Mujie Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"MuJie Lin","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100398661","display_name":"Ling Wang","orcid":"https://orcid.org/0000-0001-8964-6454"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ling Wang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China. lingwang@scut.edu.cn","Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China. lingwang@scut.edu.cn","institution_ids":[]},{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I90610280"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5076209224"],"corresponding_institution_ids":["https://openalex.org/I90610280"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":11.6456,"has_fulltext":true,"cited_by_count":34,"citation_normalized_percentile":{"value":0.98907668,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"16","issue":"1","first_page":"13","last_page":"13"},"is_retracted":false,"is_paratext":false,"is_xpac":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":0.9889000058174133,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9876000285148621,"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/computer-science","display_name":"Computer science","score":0.724828839302063},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6410965323448181},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6245332956314087},{"id":"https://openalex.org/keywords/profiling","display_name":"Profiling (computer programming)","score":0.5259870886802673},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.497236043214798},{"id":"https://openalex.org/keywords/fingerprint","display_name":"Fingerprint (computing)","score":0.43285781145095825},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.4122542142868042},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3965279161930084}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.724828839302063},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6410965323448181},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6245332956314087},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.5259870886802673},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.497236043214798},{"id":"https://openalex.org/C2777826928","wikidata":"https://www.wikidata.org/wiki/Q3745713","display_name":"Fingerprint (computing)","level":2,"score":0.43285781145095825},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.4122542142868042},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3965279161930084},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-023-00799-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00799-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00799-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:38291477","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38291477","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10829268","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10829268","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10829268/pdf/13321_2023_Article_799.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:20548c7c94374ecb8f669bdba07aed21","is_oa":true,"landing_page_url":"https://doaj.org/article/20548c7c94374ecb8f669bdba07aed21","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":"Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-22 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-023-00799-5","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00799-5","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00799-5","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.699999988079071,"display_name":"Life below water","id":"https://metadata.un.org/sdg/14"}],"awards":[{"id":"https://openalex.org/G1674672033","display_name":null,"funder_award_id":"81973241","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G726255176","display_name":null,"funder_award_id":"2020A1515010548","funder_id":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321921","display_name":"Natural Science Foundation of Guangdong Province","ror":null},{"id":"https://openalex.org/F4320323059","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4391346150.pdf"},"referenced_works_count":85,"referenced_works":["https://openalex.org/W114839291","https://openalex.org/W1757990252","https://openalex.org/W1974618278","https://openalex.org/W1978253274","https://openalex.org/W1988037271","https://openalex.org/W1988195734","https://openalex.org/W1988212011","https://openalex.org/W1993438476","https://openalex.org/W1994447976","https://openalex.org/W1995341919","https://openalex.org/W1999798000","https://openalex.org/W2004699254","https://openalex.org/W2005361085","https://openalex.org/W2016602387","https://openalex.org/W2016712107","https://openalex.org/W2018347789","https://openalex.org/W2021444228","https://openalex.org/W2021748110","https://openalex.org/W2024264816","https://openalex.org/W2030205108","https://openalex.org/W2031082559","https://openalex.org/W2037720820","https://openalex.org/W2038287971","https://openalex.org/W2054231318","https://openalex.org/W2055494790","https://openalex.org/W2068685580","https://openalex.org/W2070208631","https://openalex.org/W2070269476","https://openalex.org/W2096864392","https://openalex.org/W2100772783","https://openalex.org/W2110979697","https://openalex.org/W2122111042","https://openalex.org/W2126922455","https://openalex.org/W2138512826","https://openalex.org/W2139163604","https://openalex.org/W2146680390","https://openalex.org/W2149684865","https://openalex.org/W2152681556","https://openalex.org/W2162011385","https://openalex.org/W2166410137","https://openalex.org/W2169678694","https://openalex.org/W2200017991","https://openalex.org/W2213443318","https://openalex.org/W2227308339","https://openalex.org/W2290847742","https://openalex.org/W2295598076","https://openalex.org/W2318546857","https://openalex.org/W2556014018","https://openalex.org/W2568182039","https://openalex.org/W2585109524","https://openalex.org/W2594183968","https://openalex.org/W2620416363","https://openalex.org/W2734285206","https://openalex.org/W2755050806","https://openalex.org/W2767920323","https://openalex.org/W2802536107","https://openalex.org/W2900090807","https://openalex.org/W2914464817","https://openalex.org/W2966357564","https://openalex.org/W2966702937","https://openalex.org/W2968734407","https://openalex.org/W3000478925","https://openalex.org/W3007309629","https://openalex.org/W3017237254","https://openalex.org/W3018495986","https://openalex.org/W3018689051","https://openalex.org/W3048981931","https://openalex.org/W3093075231","https://openalex.org/W3097145107","https://openalex.org/W3100157108","https://openalex.org/W3116202926","https://openalex.org/W3120372417","https://openalex.org/W3135677014","https://openalex.org/W3136503818","https://openalex.org/W3139062830","https://openalex.org/W3150064260","https://openalex.org/W3154492312","https://openalex.org/W3155243181","https://openalex.org/W3197097065","https://openalex.org/W4230480661","https://openalex.org/W4230946174","https://openalex.org/W4280602833","https://openalex.org/W4380083000","https://openalex.org/W4388423838","https://openalex.org/W6736685754"],"related_works":["https://openalex.org/W2378211422","https://openalex.org/W2745001401","https://openalex.org/W4321353415","https://openalex.org/W2130974462","https://openalex.org/W2028665553","https://openalex.org/W2086519370","https://openalex.org/W972276598","https://openalex.org/W4318612353","https://openalex.org/W4390939596","https://openalex.org/W4389829534"],"abstract_inverted_index":{"Conventional":[0],"machine":[1],"learning":[2,6,122],"(ML)":[3],"and":[4,45,49,71,89,141,169,185,232,250,279],"deep":[5],"(DL)":[7],"play":[8],"a":[9,59],"key":[10],"role":[11],"in":[12,67,113],"the":[13,32,43,84,93,125,146,152,161,166,191,194,210,218,230,236,257,262],"selectivity":[14],"prediction":[15,96,197,239],"of":[16,21,35,47,63,86,115,155,177,193,215,229],"kinase":[17,33,64,94,156,195,237,263,270],"inhibitors.":[18],"A":[19],"number":[20],"models":[22,106,112,134,149,172,181,259],"based":[23,182,255],"on":[24,92,183,217,256],"available":[25],"datasets":[26],"can":[27,188],"be":[28],"used":[29],"to":[30,138,260],"predict":[31],"profile":[34,157],"compounds,":[36],"but":[37],"there":[38],"is":[39],"still":[40],"controversy":[41],"about":[42],"advantages":[44],"disadvantages":[46],"ML":[48,88,105,111,143,171,231],"DL":[50,90,133,233],"for":[51,77,226,235],"such":[52],"tasks.":[53,240],"In":[54],"this":[55],"study,":[56],"we":[57],"constructed":[58],"comprehensive":[60],"benchmark":[61],"dataset":[62],"inhibitors,":[65],"involving":[66],"141,086":[68],"unique":[69],"compounds":[70],"216,823":[72],"well-defined":[73],"bioassay":[74],"data":[75],"points":[76],"354":[78],"kinases.":[79],"We":[80],"then":[81],"systematically":[82],"compared":[83],"performance":[85,192],"12":[87],"methods":[91,187,234],"profiling":[95,196,238,264],"task.":[97],"Extensive":[98],"experimental":[99],"results":[100],"reveal":[101],"that":[102],"(1)":[103],"Descriptor-based":[104],"generally":[107,136,150],"slightly":[108],"outperform":[109],"fingerprint-based":[110,142,170],"terms":[114],"predictive":[116,128],"performance.":[117,129],"RF":[118],"as":[119,266,268],"an":[120,174,242],"ensemble":[121],"approach":[123],"displays":[124],"overall":[126],"best":[127,208,258],"(2)":[130],"Single-task":[131],"graph-based":[132],"are":[135,253],"inferior":[137],"conventional":[139,167],"descriptor-":[140,168],"models,":[144],"however,":[145],"corresponding":[147],"multi-task":[148,162],"improves":[151],"average":[153,175,212],"accuracy":[154],"prediction.":[158],"For":[159],"example,":[160],"FP-GNN":[163],"model":[164,206],"outperforms":[165],"with":[173,209],"AUC":[176,213],"0.807.":[178],"(3)":[179],"Fusion":[180],"voting":[184],"stacking":[186],"further":[189],"improve":[190],"task,":[198],"specifically,":[199],"RF::AtomPairs":[200],"+":[201,203],"FP2":[202],"RDKitDes":[204],"fusion":[205],"performs":[207],"highest":[211],"value":[214],"0.825":[216],"test":[219],"sets.":[220],"These":[221],"findings":[222],"provide":[223],"useful":[224],"information":[225],"guiding":[227],"choices":[228],"Finally,":[241],"online":[243],"platform":[244],"called":[245],"KIPP":[246],"(":[247],"https://kipp.idruglab.cn":[248],")":[249],"python":[251],"software":[252],"developed":[254],"support":[261],"prediction,":[265],"well":[267],"various":[269],"inhibitor":[271],"identification":[272],"tasks":[273],"including":[274],"virtual":[275],"screening,":[276],"compound":[277],"repositioning":[278],"target":[280],"fishing.":[281]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":17},{"year":2024,"cited_by_count":9}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}
