{"id":"https://openalex.org/W4413863669","doi":"https://doi.org/10.26538/tjnpr/v9i8.38","title":"Enhancing Quantitative Structure\u2013Activity Relationship Predictive Power and Explainability: Meta-Modeling and Shapley Additive Explanations Feature Importance Analysis for Drug Discovery","display_name":"Enhancing Quantitative Structure\u2013Activity Relationship Predictive Power and Explainability: Meta-Modeling and Shapley Additive Explanations Feature Importance Analysis for Drug Discovery","publication_year":2025,"publication_date":"2025-08-31","ids":{"openalex":"https://openalex.org/W4413863669","doi":"https://doi.org/10.26538/tjnpr/v9i8.38"},"language":"en","primary_location":{"id":"doi:10.26538/tjnpr/v9i8.38","doi":"https://doi.org/10.26538/tjnpr/v9i8.38","is_oa":true,"landing_page_url":"https://doi.org/10.26538/tjnpr/v9i8.38","pdf_url":"https://tjnpr.org/index.php/home/article/download/7195/6368","source":{"id":"https://openalex.org/S4210230334","display_name":"Tropical Journal of Natural Product Research","issn_l":"2616-0684","issn":["2616-0684","2616-0692"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["jpps-2","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4310317826","host_organization_name":"University of Bern","host_organization_lineage":["https://openalex.org/P4310317826"],"host_organization_lineage_names":["University of Bern"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Tropical Journal of Natural Product Research","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://tjnpr.org/index.php/home/article/download/7195/6368","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5055092790","display_name":"Ardo Sanjaya","orcid":"https://orcid.org/0000-0002-8784-3531","observed_orcids":["https://orcid.org/0000-0002-8784-3531"]},"institutions":[{"id":"https://openalex.org/I146087005","display_name":"Maranatha Christian University","ror":"https://ror.org/05pd2ed85","country_code":"ID","type":"education","lineage":["https://openalex.org/I146087005"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Ardo Sanjaya","raw_affiliation_strings":["Department of Anatomy, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Anatomy, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia","institution_ids":["https://openalex.org/I146087005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081169789","display_name":"Hana Ratnawati","orcid":"https://orcid.org/0000-0003-2795-4528","observed_orcids":["https://orcid.org/0000-0003-2795-4528"]},"institutions":[{"id":"https://openalex.org/I146087005","display_name":"Maranatha Christian University","ror":"https://ror.org/05pd2ed85","country_code":"ID","type":"education","lineage":["https://openalex.org/I146087005"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Hana Ratnawati","raw_affiliation_strings":["Biomedical Research Laboratory, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biomedical Research Laboratory, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia","institution_ids":["https://openalex.org/I146087005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061971215","display_name":"Nathanael Andry Mianto","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I146087005","display_name":"Maranatha Christian University","ror":"https://ror.org/05pd2ed85","country_code":"ID","type":"education","lineage":["https://openalex.org/I146087005"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Nathanael A. Mianto","raw_affiliation_strings":["Department of Anatomy, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Anatomy, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia","institution_ids":["https://openalex.org/I146087005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115734910","display_name":"Keyshia Valentine Camillo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I146087005","display_name":"Maranatha Christian University","ror":"https://ror.org/05pd2ed85","country_code":"ID","type":"education","lineage":["https://openalex.org/I146087005"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Keyshia V. Camillo","raw_affiliation_strings":["Undergraduate Program in Medicine, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Undergraduate Program in Medicine, Faculty of Medicine, Maranatha Christian University, Bandung, 40164, Indonesia","institution_ids":["https://openalex.org/I146087005"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007702101","display_name":"Aryo Tedjo","orcid":"https://orcid.org/0000-0001-8998-3418","observed_orcids":["https://orcid.org/0000-0001-8998-3418"]},"institutions":[{"id":"https://openalex.org/I29617571","display_name":"University of Indonesia","ror":"https://ror.org/0116zj450","country_code":"ID","type":"education","lineage":["https://openalex.org/I29617571"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Aryo Tedjo","raw_affiliation_strings":["Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia","institution_ids":["https://openalex.org/I29617571"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075302300","display_name":"Wisnu Ananta Kusuma","orcid":"https://orcid.org/0000-0002-3682-244X","observed_orcids":["https://orcid.org/0000-0002-3682-244X"]},"institutions":[{"id":"https://openalex.org/I21881038","display_name":"IPB University","ror":"https://ror.org/05smgpd89","country_code":"ID","type":"education","lineage":["https://openalex.org/I21881038"]}],"countries":["ID"],"is_corresponding":false,"raw_author_name":"Wisnu A. Kusuma","raw_affiliation_strings":["Bioinformatics Study Program, Faculty of Mathematics and Natural Science, IPB University, Bogor, 16680, Indonesia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Study Program, Faculty of Mathematics and Natural Science, IPB University, Bogor, 16680, Indonesia","institution_ids":["https://openalex.org/I21881038"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.19396368,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"9","issue":"8","first_page":null,"last_page":null},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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":0.0,"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/qsar","display_name":"QSAR","score":0.8970000147819519},{"id":"https://openalex.org/keywords/molecular-fingerprints","display_name":"molecular fingerprints","score":0.765999972820282},{"id":"https://openalex.org/keywords/meta-modeling","display_name":"metamodeling","score":0.9639999866485596},{"id":"https://openalex.org/keywords/shap","display_name":"SHAP","score":0.6570000052452087},{"id":"https://openalex.org/keywords/explainable-machine-learning","display_name":"explainable machine learning","score":0.7609999775886536},{"id":"https://openalex.org/keywords/feature-importance","display_name":"feature importance","score":0.6869999766349792},{"id":"https://openalex.org/keywords/pic50-prediction","display_name":"pIC50 prediction","score":0.871999979019165},{"id":"https://openalex.org/keywords/target-proteins","display_name":"protein targets","score":0.7730000019073486},{"id":"https://openalex.org/keywords/concordance-correlation-coefficient","display_name":"concordance correlation coefficient","score":0.8930000066757202},{"id":"https://openalex.org/keywords/donepezil","display_name":"donepezil","score":0.7710000276565552},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.5059999823570251},{"id":"https://openalex.org/keywords/molecular-substructures","display_name":"molecular substructures","score":0.6209999918937683}],"concepts":[{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.6542497873306274},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5363709926605225},{"id":"https://openalex.org/C2778136018","wikidata":"https://www.wikidata.org/wiki/Q10350689","display_name":"Predictive power","level":2,"score":0.5337380170822144},{"id":"https://openalex.org/C95190672","wikidata":"https://www.wikidata.org/wiki/Q815382","display_name":"Meta-analysis","level":2,"score":0.48874950408935547},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.4528839886188507},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.45149677991867065},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.44293510913848877},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43120241165161133},{"id":"https://openalex.org/C149782125","wikidata":"https://www.wikidata.org/wiki/Q160039","display_name":"Econometrics","level":1,"score":0.3756852149963379},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.28781962394714355},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22133293747901917},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1977926790714264},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.19605031609535217},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.1694604754447937},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.13532888889312744},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09234216809272766},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.08736041188240051},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07616585493087769},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26538/tjnpr/v9i8.38","doi":"https://doi.org/10.26538/tjnpr/v9i8.38","is_oa":true,"landing_page_url":"https://doi.org/10.26538/tjnpr/v9i8.38","pdf_url":"https://tjnpr.org/index.php/home/article/download/7195/6368","source":{"id":"https://openalex.org/S4210230334","display_name":"Tropical Journal of Natural Product Research","issn_l":"2616-0684","issn":["2616-0684","2616-0692"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["jpps-2","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4310317826","host_organization_name":"University of Bern","host_organization_lineage":["https://openalex.org/P4310317826"],"host_organization_lineage_names":["University of Bern"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Tropical Journal of Natural Product Research","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.26538/tjnpr/v9i8.38","doi":"https://doi.org/10.26538/tjnpr/v9i8.38","is_oa":true,"landing_page_url":"https://doi.org/10.26538/tjnpr/v9i8.38","pdf_url":"https://tjnpr.org/index.php/home/article/download/7195/6368","source":{"id":"https://openalex.org/S4210230334","display_name":"Tropical Journal of Natural Product Research","issn_l":"2616-0684","issn":["2616-0684","2616-0692"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["jpps-2","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4310317826","host_organization_name":"University of Bern","host_organization_lineage":["https://openalex.org/P4310317826"],"host_organization_lineage_names":["University of Bern"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Tropical Journal of Natural Product Research","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4413863669.pdf","grobid_xml":"https://content.openalex.org/works/W4413863669.grobid-xml"},"referenced_works_count":50,"referenced_works":["https://openalex.org/W1982177423","https://openalex.org/W1988037271","https://openalex.org/W1988195734","https://openalex.org/W2008056655","https://openalex.org/W2011301426","https://openalex.org/W2016979469","https://openalex.org/W2021748110","https://openalex.org/W2052226480","https://openalex.org/W2097802864","https://openalex.org/W2181523240","https://openalex.org/W2200017991","https://openalex.org/W2295598076","https://openalex.org/W2949676527","https://openalex.org/W2982188507","https://openalex.org/W3008003211","https://openalex.org/W3011795964","https://openalex.org/W3023042104","https://openalex.org/W3036061391","https://openalex.org/W3042826782","https://openalex.org/W3092254646","https://openalex.org/W3119383401","https://openalex.org/W3128261063","https://openalex.org/W3136198265","https://openalex.org/W3194368700","https://openalex.org/W3202136137","https://openalex.org/W3209900550","https://openalex.org/W4200619531","https://openalex.org/W4205712584","https://openalex.org/W4206299173","https://openalex.org/W4220751635","https://openalex.org/W4281395709","https://openalex.org/W4281658582","https://openalex.org/W4287092619","https://openalex.org/W4292707903","https://openalex.org/W4310209598","https://openalex.org/W4311150413","https://openalex.org/W4321616023","https://openalex.org/W4362452952","https://openalex.org/W4380686180","https://openalex.org/W4384526017","https://openalex.org/W4386221938","https://openalex.org/W4387949208","https://openalex.org/W4389463446","https://openalex.org/W4392918296","https://openalex.org/W4393152099","https://openalex.org/W4401014884","https://openalex.org/W4401733422","https://openalex.org/W4402751367","https://openalex.org/W4407069528","https://openalex.org/W4409987498"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1186905254","https://openalex.org/W2898703579"],"abstract_inverted_index":{"Quantitative":[0],"structure-activity":[1],"relationship":[2],"(QSAR)":[3],"modeling":[4],"plays":[5],"a":[6,184,239],"crucial":[7],"role":[8],"in":[9,103,110,157,187],"drug":[10,248],"discovery":[11],"by":[12,42],"predicting":[13],"biological":[14],"endpoints":[15],"based":[16],"on":[17,24,169],"molecular":[18,101,215],"structure.":[19],"Existing":[20],"studies":[21],"lack":[22],"consensus":[23],"the":[25,74,96,100,104,111,131,170,177,195,236],"optimal":[26],"fingerprint,":[27],"and":[28,48,56,85,107,122,151,207,228,241],"many":[29],"function":[30],"as":[31],"black":[32],"boxes":[33],"with":[34,138,231],"limited":[35],"explainability.":[36],"This":[37,209],"study":[38,186,210,237],"addresses":[39],"these":[40],"gaps":[41],"integrating":[43,221],"multiple":[44],"fingerprints":[45,62,127,153,190,202,216],"through":[46,223],"meta-modeling":[47,224],"applying":[49],"SHAP":[50,161],"analysis":[51,72,91,134,162],"to":[52,68,81,94,119],"enhance":[53],"prediction":[54,83,121,145,226],"accuracy":[55,227],"interpretability.":[57,229],"The":[58,173,201],"performance":[59],"of":[60,99,179,194],"several":[61],"was":[63,79,92,117],"evaluated":[64],"across":[65],"ten":[66],"proteins":[67],"predict":[69],"pIC50.":[70],"Concordance":[71,75,133],"using":[73,183],"Correlation":[76],"Coefficient":[77],"(CCC)":[78],"used":[80,93],"evaluate":[82],"agreement":[84,137],"reproducibility.":[86,146],"Shapley":[87],"Additive":[88],"exPlanations":[89],"(SHAP)":[90],"analyze":[95],"feature":[97,123],"importance":[98,109,124,166,178,234],"substructure":[102],"base":[105],"model":[106],"fingerprint":[108,165,233],"meta-model.":[112],"A":[113],"streamlit":[114],"web":[115,174],"application":[116,175],"developed":[118],"demonstrate":[120],"visualization.":[125],"No":[126],"showed":[128,135,203],"superiority":[129],"over":[130],"others.":[132],"high":[136,144,204],"CCC":[139],"values":[140],"above":[141],"0.98,":[142],"reflecting":[143],"Meta":[147],"models":[148,156],"combining":[149],"Morgan6":[150],"other":[152],"outperformed":[154],"individual":[155,214],"7":[158],"protein":[159],"targets.":[160],"revealed":[163],"that":[164,212,245],"is":[167],"context-dependent":[168],"target":[171],"proteins.":[172],"demonstrated":[176],"identifying":[180],"critical":[181],"substructures":[182],"case":[185],"Donepezil.":[188],"Although":[189],"modeled":[191],"different":[192],"aspects":[193],"molecule,":[196],"they":[197],"have":[198],"similar":[199],"performance.":[200],"predictive":[205,219],"reproducibility":[206],"agreement.":[208],"demonstrates":[211],"while":[213],"offer":[217],"comparable":[218],"performance,":[220],"them":[222],"enhances":[225],"Combined":[230],"SHAP-based":[232],"analysis,":[235],"provides":[238],"reproducible":[240],"explainable":[242],"QSAR":[243],"framework":[244],"advances":[246],"data-driven":[247],"discovery.":[249]},"counts_by_year":[],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2025-10-10T00:00:00"}