{"id":"https://openalex.org/W4417291193","doi":"https://doi.org/10.1007/s10822-025-00731-z","title":"Discovery of novel natural product-derived EGFR inhibitors using multiple linear regression, stacked ensemble regression, and fingerprinting approaches","display_name":"Discovery of novel natural product-derived EGFR inhibitors using multiple linear regression, stacked ensemble regression, and fingerprinting approaches","publication_year":2025,"publication_date":"2025-12-13","ids":{"openalex":"https://openalex.org/W4417291193","doi":"https://doi.org/10.1007/s10822-025-00731-z","pmid":"https://pubmed.ncbi.nlm.nih.gov/41388118"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-025-00731-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00731-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5073729645","display_name":"Said Bitam","orcid":"https://orcid.org/0000-0002-1643-9793"},"institutions":[{"id":"https://openalex.org/I4210128965","display_name":"University Yahia Fares of Medea","ror":"https://ror.org/02e2yc259","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210128965"]}],"countries":["DZ"],"is_corresponding":true,"raw_author_name":"Said Bitam","raw_affiliation_strings":["Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria. bitam.said@univ-medea.dz"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria. bitam.said@univ-medea.dz","institution_ids":["https://openalex.org/I4210128965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107299536","display_name":"Mabrouk Hamadache","orcid":"https://orcid.org/0000-0003-0429-0423"},"institutions":[{"id":"https://openalex.org/I4210128965","display_name":"University Yahia Fares of Medea","ror":"https://ror.org/02e2yc259","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210128965"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Mabrouk Hamadache","raw_affiliation_strings":["Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria","institution_ids":["https://openalex.org/I4210128965"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110485124","display_name":"Salah Hanini","orcid":null},"institutions":[{"id":"https://openalex.org/I4210128965","display_name":"University Yahia Fares of Medea","ror":"https://ror.org/02e2yc259","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210128965"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Salah Hanini","raw_affiliation_strings":["Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Biomaterials and Transport Phenomena (LBMPT), Department of Process Engineering and Environment, Faculty of Technology, University of M\u00e9d\u00e9a, M\u00e9d\u00e9a, Algeria","institution_ids":["https://openalex.org/I4210128965"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5073729645"],"corresponding_institution_ids":["https://openalex.org/I4210128965"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.35647994,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":"18","last_page":"18"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8729000091552734,"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":0.8729000091552734,"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/T13971","display_name":"Synthesis and Biological Activity","score":0.014700000174343586,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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"}},{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.011099999770522118,"subfield":{"id":"https://openalex.org/subfields/2740","display_name":"Pulmonary and Respiratory Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/egfr-inhibitors","display_name":"EGFR inhibitors","score":0.6937999725341797},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6370999813079834},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.4977000057697296},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.435699999332428},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4174000024795532},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.4065999984741211},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.3628000020980835},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.36059999465942383}],"concepts":[{"id":"https://openalex.org/C2777506169","wikidata":"https://www.wikidata.org/wiki/Q424401","display_name":"EGFR inhibitors","level":4,"score":0.6937999725341797},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6370999813079834},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5336999893188477},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5198000073432922},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.4977000057697296},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.435699999332428},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4235000014305115},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4174000024795532},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.4065999984741211},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4050000011920929},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.3628000020980835},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.36059999465942383},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.3540000021457672},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.3483999967575073},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.3359000086784363},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3249000012874603},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.30820000171661377},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2919999957084656},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.289000004529953},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.28870001435279846},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.2775000035762787},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.27090001106262207},{"id":"https://openalex.org/C163175372","wikidata":"https://www.wikidata.org/wiki/Q3339222","display_name":"Linear model","level":2,"score":0.2676999866962433},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.26489999890327454},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2597000002861023},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.2581999897956848},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.25780001282691956}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D066246","descriptor_name":"ErbB Receptors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-025-00731-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00731-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:41388118","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41388118","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W28412257","https://openalex.org/W1540105270","https://openalex.org/W1570912112","https://openalex.org/W1964357740","https://openalex.org/W1970476748","https://openalex.org/W1974778190","https://openalex.org/W1988790447","https://openalex.org/W2019678805","https://openalex.org/W2033757486","https://openalex.org/W2040775084","https://openalex.org/W2043990744","https://openalex.org/W2054716083","https://openalex.org/W2073150707","https://openalex.org/W2076018148","https://openalex.org/W2088540000","https://openalex.org/W2099071242","https://openalex.org/W2100563036","https://openalex.org/W2108520616","https://openalex.org/W2111078532","https://openalex.org/W2132157071","https://openalex.org/W2134967712","https://openalex.org/W2138851777","https://openalex.org/W2147781375","https://openalex.org/W2153933760","https://openalex.org/W2159887157","https://openalex.org/W2195203261","https://openalex.org/W2224519096","https://openalex.org/W2271643717","https://openalex.org/W2310104311","https://openalex.org/W2313339984","https://openalex.org/W2735579924","https://openalex.org/W2754595644","https://openalex.org/W2911924471","https://openalex.org/W2911964244","https://openalex.org/W2912934387","https://openalex.org/W2914369697","https://openalex.org/W2940819419","https://openalex.org/W2943993066","https://openalex.org/W2946329829","https://openalex.org/W2973199369","https://openalex.org/W2991251974","https://openalex.org/W3004227146","https://openalex.org/W3021669467","https://openalex.org/W3029097021","https://openalex.org/W3047564610","https://openalex.org/W3101694209","https://openalex.org/W3118695441","https://openalex.org/W3181206360","https://openalex.org/W3202323235","https://openalex.org/W4234698323","https://openalex.org/W4239808474","https://openalex.org/W4244209983","https://openalex.org/W4248018214","https://openalex.org/W4283750463","https://openalex.org/W4321378044","https://openalex.org/W4324154011","https://openalex.org/W4382058549","https://openalex.org/W4388668492","https://openalex.org/W4410724026"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-06-13T06:13:01.061226","created_date":"2025-12-13T00:00:00"}
