{"id":"https://openalex.org/W7134908283","doi":"https://doi.org/10.1016/j.eswa.2026.131919","title":"An explainable machine learning-based scoring function using interpretable features and model explanation approaches for binding affinity prediction","display_name":"An explainable machine learning-based scoring function using interpretable features and model explanation approaches for binding affinity prediction","publication_year":2026,"publication_date":"2026-03-10","ids":{"openalex":"https://openalex.org/W7134908283","doi":"https://doi.org/10.1016/j.eswa.2026.131919"},"language":"en","primary_location":{"id":"doi:10.1016/j.eswa.2026.131919","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.eswa.2026.131919","pdf_url":null,"source":{"id":"https://openalex.org/S13144211","display_name":"Expert Systems with Applications","issn_l":"0957-4174","issn":["0957-4174","1873-6793"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Expert Systems with Applications","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5059165582","display_name":"Xingqian Chen","orcid":"https://orcid.org/0000-0002-1188-7917"},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingqian Chen","raw_affiliation_strings":["School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China"],"raw_orcid":"https://orcid.org/0000-0002-1188-7917","affiliations":[{"raw_affiliation_string":"School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","institution_ids":["https://openalex.org/I4210144214"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Shuangbao Song","orcid":"https://orcid.org/0000-0001-7562-6698"},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]},{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shuangbao Song","raw_affiliation_strings":["School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0000-0001-7562-6698","affiliations":[{"raw_affiliation_string":"School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","institution_ids":["https://openalex.org/I4210144214"]},{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Shuangbao Song","orcid":"https://orcid.org/0000-0001-7562-6698"},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]},{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuangbao Song","raw_affiliation_strings":["School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0000-0001-7562-6698","affiliations":[{"raw_affiliation_string":"School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","institution_ids":["https://openalex.org/I4210144214"]},{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128762706","display_name":"Junkai Ji","orcid":null},"institutions":[{"id":"https://openalex.org/I180726961","display_name":"Shenzhen University","ror":"https://ror.org/01vy4gh70","country_code":"CN","type":"education","lineage":["https://openalex.org/I180726961"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Junkai Ji","raw_affiliation_strings":["College of Computer Science and Software Engineering, Shenzhen University, Shenzhen, 518060, China"],"raw_orcid":"https://orcid.org/0000-0002-1985-938X","affiliations":[{"raw_affiliation_string":"College of Computer Science and Software Engineering, Shenzhen University, Shenzhen, 518060, China","institution_ids":["https://openalex.org/I180726961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128743384","display_name":"Shuangyu Song","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]},{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shuangyu Song","raw_affiliation_strings":["School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0000-0002-4025-2638","affiliations":[{"raw_affiliation_string":"School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","institution_ids":["https://openalex.org/I4210144214"]},{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128743384","display_name":"Shuangyu Song","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144214","display_name":"Jiangsu University of Technology","ror":"https://ror.org/04jabhf80","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144214"]},{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shuangyu Song","raw_affiliation_strings":["School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0000-0002-4025-2638","affiliations":[{"raw_affiliation_string":"School of Computer Engineering, Jiangsu University of Technology, Changzhou, 213001, China","institution_ids":["https://openalex.org/I4210144214"]},{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128732818","display_name":"Xin Zhou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xin Zhou","raw_affiliation_strings":["School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0009-0003-1189-0782","affiliations":[{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]},{"author_position":"last","author":{"id":null,"display_name":"Hao Zhang","orcid":"https://orcid.org/0009-0005-4601-0321"},"institutions":[{"id":"https://openalex.org/I4210153482","display_name":"Changzhou University","ror":"https://ror.org/04ymgwq66","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210153482"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Zhang","raw_affiliation_strings":["School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China"],"raw_orcid":"https://orcid.org/0009-0005-4601-0321","affiliations":[{"raw_affiliation_string":"School of Computer Science and Artificial Intelligence, Changzhou University, Changzhou, 213164, China","institution_ids":["https://openalex.org/I4210153482"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5128743384"],"corresponding_institution_ids":["https://openalex.org/I4210144214","https://openalex.org/I4210153482"],"apc_list":{"value":3220,"currency":"USD","value_usd":3220},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.51533075,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"318","issue":null,"first_page":"131919","last_page":"131919"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9067000150680542,"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":0.9067000150680542,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.033399999141693115,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.017000000923871994,"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/benchmark","display_name":"Benchmark (surveying)","score":0.7949000000953674},{"id":"https://openalex.org/keywords/decision-tree","display_name":"Decision tree","score":0.5673999786376953},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5550000071525574},{"id":"https://openalex.org/keywords/matthews-correlation-coefficient","display_name":"Matthews correlation coefficient","score":0.44850000739097595},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.39570000767707825},{"id":"https://openalex.org/keywords/tree","display_name":"Tree (set theory)","score":0.3822000026702881},{"id":"https://openalex.org/keywords/pearson-product-moment-correlation-coefficient","display_name":"Pearson product-moment correlation coefficient","score":0.3411000072956085},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.32820001244544983}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7949000000953674},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7451000213623047},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6291000247001648},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6240000128746033},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.5673999786376953},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5550000071525574},{"id":"https://openalex.org/C164085508","wikidata":"https://www.wikidata.org/wiki/Q4811327","display_name":"Matthews correlation coefficient","level":3,"score":0.44850000739097595},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.39570000767707825},{"id":"https://openalex.org/C113174947","wikidata":"https://www.wikidata.org/wiki/Q2859736","display_name":"Tree (set theory)","level":2,"score":0.3822000026702881},{"id":"https://openalex.org/C55078378","wikidata":"https://www.wikidata.org/wiki/Q1136628","display_name":"Pearson product-moment correlation coefficient","level":2,"score":0.3411000072956085},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33889999985694885},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.32820001244544983},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.32760000228881836},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.3262999951839447},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.2904999852180481},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.2833000123500824},{"id":"https://openalex.org/C2776482837","wikidata":"https://www.wikidata.org/wiki/Q3553958","display_name":"Multi-label classification","level":2,"score":0.2761000096797943},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.2736000120639801},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.27250000834465027},{"id":"https://openalex.org/C56289965","wikidata":"https://www.wikidata.org/wiki/Q5249246","display_name":"Decision tree model","level":3,"score":0.26980000734329224}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.eswa.2026.131919","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.eswa.2026.131919","pdf_url":null,"source":{"id":"https://openalex.org/S13144211","display_name":"Expert Systems with Applications","issn_l":"0957-4174","issn":["0957-4174","1873-6793"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Expert Systems with Applications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1795070551","display_name":null,"funder_award_id":"BK20220619","funder_id":"https://openalex.org/F4320322769","funder_display_name":"Natural Science Foundation of Jiangsu Province"},{"id":"https://openalex.org/G4425929649","display_name":null,"funder_award_id":"62476177","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7545123886","display_name":null,"funder_award_id":"62203069","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/F4320322769","display_name":"Natural Science Foundation of Jiangsu Province","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W2008517160","https://openalex.org/W2012084558","https://openalex.org/W2013848575","https://openalex.org/W2052030759","https://openalex.org/W2063535987","https://openalex.org/W2066273100","https://openalex.org/W2073021822","https://openalex.org/W2075020622","https://openalex.org/W2090467197","https://openalex.org/W2105668062","https://openalex.org/W2106806466","https://openalex.org/W2127760066","https://openalex.org/W2134967712","https://openalex.org/W2147421370","https://openalex.org/W2148512505","https://openalex.org/W2151022427","https://openalex.org/W2158360182","https://openalex.org/W2345322579","https://openalex.org/W2521525223","https://openalex.org/W2550887636","https://openalex.org/W2587598315","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2902812092","https://openalex.org/W2920936173","https://openalex.org/W2947497907","https://openalex.org/W2963095307","https://openalex.org/W2974531988","https://openalex.org/W2980234582","https://openalex.org/W2982145277","https://openalex.org/W2999615587","https://openalex.org/W3030018498","https://openalex.org/W3082081167","https://openalex.org/W3101981467","https://openalex.org/W3129321183","https://openalex.org/W3177828909","https://openalex.org/W3194618792","https://openalex.org/W3215525389","https://openalex.org/W4210436046","https://openalex.org/W4281381643","https://openalex.org/W4304014782","https://openalex.org/W4317776906","https://openalex.org/W4366262984","https://openalex.org/W4376131268","https://openalex.org/W4383099422","https://openalex.org/W4387673203","https://openalex.org/W4396767556","https://openalex.org/W4396877733","https://openalex.org/W4400142953","https://openalex.org/W4401011076","https://openalex.org/W4406281370","https://openalex.org/W4406521461","https://openalex.org/W4415384230","https://openalex.org/W7133186244"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-05-04T08:30:34.212998","created_date":"2026-03-12T00:00:00"}
