{"id":"https://openalex.org/W7134844204","doi":"https://doi.org/10.1007/s10822-026-00783-9","title":"Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modeling","display_name":"Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modeling","publication_year":2026,"publication_date":"2026-03-10","ids":{"openalex":"https://openalex.org/W7134844204","doi":"https://doi.org/10.1007/s10822-026-00783-9","pmid":"https://pubmed.ncbi.nlm.nih.gov/41803390"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00783-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00783-9","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/A5128662479","display_name":"Yasser Alharbi","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Yasser Alharbi","raw_affiliation_strings":["College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128686773","display_name":"Kusum Yadav","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Kusum Yadav","raw_affiliation_strings":["College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128683765","display_name":"Lulwah M. Alkwai","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Lulwah M. Alkwai","raw_affiliation_strings":["College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Engineering, University of Ha'il, Ha'il, Kingdom of Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122375490","display_name":"Debashis Dutta","orcid":null},"institutions":[{"id":"https://openalex.org/I3131779051","display_name":"Iraqi University","ror":"https://ror.org/01wfhkb67","country_code":"IQ","type":"education","lineage":["https://openalex.org/I3131779051"]},{"id":"https://openalex.org/I74885063","display_name":"Sharda University","ror":"https://ror.org/03b6ffh07","country_code":"IN","type":"education","lineage":["https://openalex.org/I74885063"]}],"countries":["IN","IQ"],"is_corresponding":false,"raw_author_name":"Debashis Dutta","raw_affiliation_strings":["Department of Computers Techniques Engineering, College of Technical Engineering, The Islamic University, Najaf, Iraq","Sharda School of Engineering and Sciences, Sharda University, Greater Noida, UP, India"],"affiliations":[{"raw_affiliation_string":"Department of Computers Techniques Engineering, College of Technical Engineering, The Islamic University, Najaf, Iraq","institution_ids":["https://openalex.org/I3131779051"]},{"raw_affiliation_string":"Sharda School of Engineering and Sciences, Sharda University, Greater Noida, UP, India","institution_ids":["https://openalex.org/I74885063"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5116740812","display_name":"Ahmad Abumalek","orcid":"https://orcid.org/0009-0008-9962-8805"},"institutions":[{"id":"https://openalex.org/I3131401841","display_name":"Balkh University","ror":"https://ror.org/059zvbg42","country_code":"AF","type":"education","lineage":["https://openalex.org/I3131401841"]}],"countries":["AF"],"is_corresponding":true,"raw_author_name":"Ahmad Abumalek","raw_affiliation_strings":["Faculty of Engineering, Balkh University, Balkh, Afghanistan. abumalekahmad40@gmail.com"],"affiliations":[{"raw_affiliation_string":"Faculty of Engineering, Balkh University, Balkh, Afghanistan. abumalekahmad40@gmail.com","institution_ids":["https://openalex.org/I3131401841"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5116740812"],"corresponding_institution_ids":["https://openalex.org/I3131401841"],"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":0.91928141,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","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":0.9836999773979187,"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":0.9836999773979187,"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":0.00279999990016222,"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/T11281","display_name":"Asymmetric Hydrogenation and Catalysis","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.7390000224113464},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6051999926567078},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.5687000155448914},{"id":"https://openalex.org/keywords/hyperparameter","display_name":"Hyperparameter","score":0.46630001068115234},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.45649999380111694},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4250999987125397},{"id":"https://openalex.org/keywords/boosting","display_name":"Boosting (machine learning)","score":0.39329999685287476},{"id":"https://openalex.org/keywords/ensemble-learning","display_name":"Ensemble learning","score":0.3774999976158142}],"concepts":[{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.7390000224113464},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6051999926567078},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.5687000155448914},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5636000037193298},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5530999898910522},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.550599992275238},{"id":"https://openalex.org/C8642999","wikidata":"https://www.wikidata.org/wiki/Q4171168","display_name":"Hyperparameter","level":2,"score":0.46630001068115234},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.45649999380111694},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4250999987125397},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.39329999685287476},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.3774999976158142},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.37439998984336853},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.35359999537467957},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.3321000039577484},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.32100000977516174},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.31769999861717224},{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.2985000014305115},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.2874999940395355},{"id":"https://openalex.org/C141404830","wikidata":"https://www.wikidata.org/wiki/Q2823869","display_name":"AdaBoost","level":3,"score":0.27730000019073486},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.27379998564720154},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.26489999890327454},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.2581999897956848},{"id":"https://openalex.org/C185429906","wikidata":"https://www.wikidata.org/wiki/Q1130160","display_name":"Estimator","level":2,"score":0.25679999589920044},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.2551000118255615},{"id":"https://openalex.org/C177606310","wikidata":"https://www.wikidata.org/wiki/Q5674297","display_name":"Adaptability","level":2,"score":0.25119999051094055}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","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":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015179","descriptor_name":"Colorectal Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-026-00783-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00783-9","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:41803390","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41803390","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1976270852","https://openalex.org/W2006423784","https://openalex.org/W2011729909","https://openalex.org/W2033757486","https://openalex.org/W2040459007","https://openalex.org/W2052226480","https://openalex.org/W2082297634","https://openalex.org/W2129682989","https://openalex.org/W2133109242","https://openalex.org/W2158014986","https://openalex.org/W2201106676","https://openalex.org/W2742770290","https://openalex.org/W2794962979","https://openalex.org/W2809306477","https://openalex.org/W2883069792","https://openalex.org/W2895650761","https://openalex.org/W2994819899","https://openalex.org/W3041880399","https://openalex.org/W3047491523","https://openalex.org/W3186262255","https://openalex.org/W4220933545","https://openalex.org/W4225597912","https://openalex.org/W4292466554","https://openalex.org/W4294590177","https://openalex.org/W4308495732","https://openalex.org/W4309633691","https://openalex.org/W4311376340","https://openalex.org/W4321760702","https://openalex.org/W4323852161","https://openalex.org/W4378078368","https://openalex.org/W4383426985","https://openalex.org/W4383619745","https://openalex.org/W4406020313","https://openalex.org/W4408103837"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-03-12T06:13:28.667946","created_date":"2026-03-11T00:00:00"}