{"id":"https://openalex.org/W3028758218","doi":"https://doi.org/10.1186/s13321-020-00421-y","title":"ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning","display_name":"ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning","publication_year":2020,"publication_date":"2020-03-05","ids":{"openalex":"https://openalex.org/W3028758218","doi":"https://doi.org/10.1186/s13321-020-00421-y","mag":"3028758218","pmid":"https://pubmed.ncbi.nlm.nih.gov/33430990"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-020-00421-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00421-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00421-y","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/track/pdf/10.1186/s13321-020-00421-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5052900302","display_name":"Dejun Jiang","orcid":"https://orcid.org/0000-0002-2035-5074"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dejun Jiang","raw_affiliation_strings":["Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011606360","display_name":"Tailong Lei","orcid":"https://orcid.org/0000-0003-2067-1787"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tailong Lei","raw_affiliation_strings":["Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100407681","display_name":"Zhe Wang","orcid":"https://orcid.org/0000-0003-4102-1353"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhe Wang","raw_affiliation_strings":["Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018244906","display_name":"Chao Shen","orcid":"https://orcid.org/0000-0002-9481-8385"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chao Shen","raw_affiliation_strings":["Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Dongsheng Cao","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410004, Hunan, People's Republic of China. oriental-cds@163.com","Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410004, Hunan, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410004, Hunan, People's Republic of China. oriental-cds@163.com","institution_ids":["https://openalex.org/I139660479"]},{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410004, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China. tingjunhou@zju.edu.cn","Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"raw_orcid":"https://orcid.org/0000-0001-7227-2580","affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China. tingjunhou@zju.edu.cn","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5028525523","https://openalex.org/A5083809384"],"corresponding_institution_ids":["https://openalex.org/I139660479","https://openalex.org/I76130692"],"apc_list":{"value":2000,"currency":"USD","value_usd":2000},"apc_paid":{"value":2000,"currency":"USD","value_usd":2000},"fwci":7.4097,"has_fulltext":true,"cited_by_count":96,"citation_normalized_percentile":{"value":0.97674605,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"12","issue":"1","first_page":"16","last_page":"16"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.996399998664856,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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":0.9843000173568726,"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/support-vector-machine","display_name":"Support vector machine","score":0.7264413237571716},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.7006282210350037},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6762142777442932},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.664025604724884},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.660587728023529},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6191913485527039},{"id":"https://openalex.org/keywords/abcg2","display_name":"Abcg2","score":0.6170122623443604},{"id":"https://openalex.org/keywords/classifier","display_name":"Classifier (UML)","score":0.5078139901161194},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.47609245777130127},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"Gradient boosting","score":0.46970340609550476},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.465703547000885},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.32880717515945435},{"id":"https://openalex.org/keywords/atp-binding-cassette-transporter","display_name":"ATP-binding cassette transporter","score":0.2946902811527252},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.24472841620445251},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.2416127324104309},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2087082862854004},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14581644535064697}],"concepts":[{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.7264413237571716},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.7006282210350037},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6762142777442932},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.664025604724884},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.660587728023529},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6191913485527039},{"id":"https://openalex.org/C512196","wikidata":"https://www.wikidata.org/wiki/Q4650095","display_name":"Abcg2","level":5,"score":0.6170122623443604},{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.5078139901161194},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.47609245777130127},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.46970340609550476},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.465703547000885},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.32880717515945435},{"id":"https://openalex.org/C44312359","wikidata":"https://www.wikidata.org/wiki/Q286958","display_name":"ATP-binding cassette transporter","level":4,"score":0.2946902811527252},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.24472841620445251},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.2416127324104309},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2087082862854004},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14581644535064697},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-020-00421-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00421-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00421-y","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:33430990","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33430990","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":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7059329","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7059329","pdf_url":null,"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:9064c56e24b04d3fb87f494fc9ee9bf3","is_oa":true,"landing_page_url":"https://doaj.org/article/9064c56e24b04d3fb87f494fc9ee9bf3","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 12, Iss 1, Pp 1-26 (2020)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-020-00421-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00421-y","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00421-y","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":[{"display_name":"Reduced inequalities","score":0.5699999928474426,"id":"https://metadata.un.org/sdg/10"}],"awards":[{"id":"https://openalex.org/G1171080475","display_name":null,"funder_award_id":"2020C03010","funder_id":"https://openalex.org/F8142712028","funder_display_name":"Key Research and Development Program of Zhejiang Province"},{"id":"https://openalex.org/G2260806423","display_name":"\u57fa\u4e8e\u86cb\u767d\u7ed3\u6784\u7684\u6210\u836f\u6027\u9884\u6d4b\u65b0\u65b9\u6cd5\u7814\u7a76","funder_award_id":"21575128","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2736754484","display_name":null,"funder_award_id":"81,773,632","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3999968595","display_name":null,"funder_award_id":"2020C03010","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5454037797","display_name":null,"funder_award_id":"LZ19H300001","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5851892296","display_name":"\u57fa\u4e8e\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u836f\u7269\u6bd2\u6027\u9884\u6d4b\u7814\u7a76\u53ca\u6bd2\u6027\u9884\u6d4b\u7cfb\u7edf\u7684\u5f00\u53d1","funder_award_id":"LZ19H300001","funder_id":"https://openalex.org/F4320338464","funder_display_name":"Natural Science Foundation of Zhejiang Province"},{"id":"https://openalex.org/G7143571681","display_name":null,"funder_award_id":"2020C03010","funder_id":"https://openalex.org/F4320338464","funder_display_name":"Natural Science Foundation of Zhejiang Province"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320338464","display_name":"Natural Science Foundation of Zhejiang Province","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F8142712028","display_name":"Key Research and Development Program of Zhejiang Province","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3028758218.pdf","grobid_xml":"https://content.openalex.org/works/W3028758218.grobid-xml"},"referenced_works_count":120,"referenced_works":["https://openalex.org/W409057333","https://openalex.org/W796154648","https://openalex.org/W1485540258","https://openalex.org/W1540105270","https://openalex.org/W1617959946","https://openalex.org/W1967077419","https://openalex.org/W1967677559","https://openalex.org/W1968819069","https://openalex.org/W1970340527","https://openalex.org/W1972908795","https://openalex.org/W1975448236","https://openalex.org/W1976779865","https://openalex.org/W1978253274","https://openalex.org/W1983389988","https://openalex.org/W1987612487","https://openalex.org/W1988851630","https://openalex.org/W1989536678","https://openalex.org/W1993301860","https://openalex.org/W1995376525","https://openalex.org/W1999004536","https://openalex.org/W1999798000","https://openalex.org/W2002494731","https://openalex.org/W2004472540","https://openalex.org/W2007156078","https://openalex.org/W2010112752","https://openalex.org/W2024334841","https://openalex.org/W2030848847","https://openalex.org/W2030864608","https://openalex.org/W2031449719","https://openalex.org/W2039165218","https://openalex.org/W2044543470","https://openalex.org/W2048026152","https://openalex.org/W2048047193","https://openalex.org/W2050990588","https://openalex.org/W2051019387","https://openalex.org/W2058244288","https://openalex.org/W2062577889","https://openalex.org/W2066273100","https://openalex.org/W2068246504","https://openalex.org/W2070493638","https://openalex.org/W2074176940","https://openalex.org/W2076174476","https://openalex.org/W2080107197","https://openalex.org/W2080933577","https://openalex.org/W2084769078","https://openalex.org/W2090481332","https://openalex.org/W2091455442","https://openalex.org/W2099071242","https://openalex.org/W2099167431","https://openalex.org/W2110869886","https://openalex.org/W2114139854","https://openalex.org/W2114823463","https://openalex.org/W2116612040","https://openalex.org/W2131241448","https://openalex.org/W2134772502","https://openalex.org/W2137683119","https://openalex.org/W2143645910","https://openalex.org/W2144217261","https://openalex.org/W2146475748","https://openalex.org/W2150497755","https://openalex.org/W2156609950","https://openalex.org/W2159887157","https://openalex.org/W2161632561","https://openalex.org/W2165763124","https://openalex.org/W2166082449","https://openalex.org/W2170112754","https://openalex.org/W2171791920","https://openalex.org/W2171830166","https://openalex.org/W2178894486","https://openalex.org/W2189911347","https://openalex.org/W2208769353","https://openalex.org/W2269909407","https://openalex.org/W2274985999","https://openalex.org/W2280552799","https://openalex.org/W2288366709","https://openalex.org/W2292943446","https://openalex.org/W2304610783","https://openalex.org/W2314250138","https://openalex.org/W2317376153","https://openalex.org/W2319827716","https://openalex.org/W2320723364","https://openalex.org/W2327565628","https://openalex.org/W2346789598","https://openalex.org/W2397757171","https://openalex.org/W2418302998","https://openalex.org/W2460587874","https://openalex.org/W2466726220","https://openalex.org/W2481451033","https://openalex.org/W2509097850","https://openalex.org/W2513213198","https://openalex.org/W2515236670","https://openalex.org/W2522406824","https://openalex.org/W2527979313","https://openalex.org/W2530904267","https://openalex.org/W2541786013","https://openalex.org/W2556851635","https://openalex.org/W2558677829","https://openalex.org/W2564518886","https://openalex.org/W2565684601","https://openalex.org/W2594183968","https://openalex.org/W2611731789","https://openalex.org/W2622236128","https://openalex.org/W2623527204","https://openalex.org/W2731161895","https://openalex.org/W2740946158","https://openalex.org/W2743224623","https://openalex.org/W2753525745","https://openalex.org/W2766761250","https://openalex.org/W2767034401","https://openalex.org/W2767147442","https://openalex.org/W2783197254","https://openalex.org/W2790887398","https://openalex.org/W2800873928","https://openalex.org/W2802200505","https://openalex.org/W2806547269","https://openalex.org/W2899595183","https://openalex.org/W2969790209","https://openalex.org/W2982197252","https://openalex.org/W4244209983","https://openalex.org/W6601767423"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W4386690025","https://openalex.org/W3208169454","https://openalex.org/W4322710485","https://openalex.org/W4315777889","https://openalex.org/W3008856725","https://openalex.org/W3201348321","https://openalex.org/W4294691859"],"abstract_inverted_index":{"Breast":[0],"cancer":[1],"resistance":[2,17,35],"protein":[3],"(BCRP/ABCG2),":[4],"an":[5],"ATP-binding":[6],"cassette":[7],"(ABC)":[8],"efflux":[9],"transporter,":[10],"plays":[11],"a":[12,48,79,101,134,192],"critical":[13],"role":[14],"in":[15,39,252,269],"multi-drug":[16],"(MDR)":[18],"to":[19,87,198,227,263],"anti-cancer":[20],"drugs":[21],"and":[22,36,57,72,92,115,142,164,172,183,202,260,272],"drug-drug":[23,37],"interactions.":[24],"The":[25,94,148,210],"prediction":[26,216],"of":[27,42,53,61,81,218],"BCRP":[28,55,67,90,228,265],"inhibition":[29,229],"can":[30,255],"facilitate":[31],"evaluating":[32],"potential":[33],"drug":[34,43,270],"interactions":[38],"early":[40],"stage":[41],"discovery.":[44],"Here":[45],"we":[46,245],"reported":[47],"structurally":[49],"diverse":[50],"dataset":[51],"consisting":[52],"1098":[54],"inhibitors":[56,68,91,266],"1701":[58],"non-inhibitors.":[59,75,93],"Analysis":[60],"various":[62],"physicochemical":[63],"properties":[64],"illustrates":[65],"that":[66,152,247],"are":[69],"more":[70],"hydrophobic":[71],"aromatic":[73],"than":[74],"We":[76],"then":[77],"developed":[78,251],"series":[80],"quantitative":[82],"structure-activity":[83],"relationship":[84],"(QSAR)":[85],"models":[86,118,201,250],"discriminate":[88],"between":[89],"optimal":[95,130],"feature":[96,103,131],"subset":[97],"was":[98,196],"determined":[99],"by":[100,121,232],"wrapper":[102],"selection":[104],"method":[105,195,237],"named":[106],"rfSA":[107],"(simulated":[108],"annealing":[109],"algorithm":[110],"coupled":[111],"with":[112,239],"random":[113],"forest),":[114],"the":[116,129,170,173,177,188,204,215,222,233,240,248],"classification":[117,249],"were":[119,230],"established":[120],"using":[122],"seven":[123],"machine":[124,145,158],"learning":[125,136,140,146],"approaches":[126],"based":[127],"on":[128],"subset,":[132],"including":[133,155],"deep":[135,160],"method,":[137],"two":[138],"ensemble":[139],"methods,":[141,154],"four":[143],"classical":[144],"methods.":[147],"statistical":[149],"results":[150],"demonstrated":[151,214],"three":[153],"support":[156],"vector":[157],"(SVM),":[159],"neural":[161],"networks":[162],"(DNN)":[163],"extreme":[165],"gradient":[166],"boosting":[167],"(XGBoost),":[168],"outperformed":[169],"others,":[171],"SVM":[174],"classifier":[175],"yielded":[176],"best":[178],"predictions":[179],"(MCC":[180],"=":[181,185],"0.812":[182],"AUC":[184],"0.958":[186],"for":[187,207],"test":[189],"set).":[190],"Then,":[191],"perturbation-based":[193],"model-agnostic":[194],"used":[197],"interpret":[199],"our":[200,219],"analyze":[203],"representative":[205],"features":[206],"different":[208],"models.":[209,220],"application":[211],"domain":[212],"analysis":[213],"reliability":[217],"Moreover,":[221],"important":[223],"structural":[224],"fragments":[225],"related":[226],"identified":[231],"information":[234],"gain":[235],"(IG)":[236],"along":[238],"frequency":[241],"analysis.":[242],"In":[243],"conclusion,":[244],"believe":[246],"this":[253],"study":[254],"be":[256],"regarded":[257],"as":[258],"simple":[259],"accurate":[261],"tools":[262],"distinguish":[264],"from":[267],"non-inhibitors":[268],"design":[271],"discovery":[273],"pipelines.":[274]},"counts_by_year":[{"year":2026,"cited_by_count":9},{"year":2025,"cited_by_count":17},{"year":2024,"cited_by_count":17},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":17},{"year":2021,"cited_by_count":17},{"year":2020,"cited_by_count":4}],"updated_date":"2026-08-28T12:50:07.497085","created_date":"2025-10-10T00:00:00"}