{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T22:04:56Z","timestamp":1773180296202,"version":"3.50.1"},"reference-count":44,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T00:00:00Z","timestamp":1773100800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T00:00:00Z","timestamp":1773100800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2026,12]]},"DOI":"10.1007\/s10822-026-00783-9","type":"journal-article","created":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T03:01:28Z","timestamp":1773111688000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Assessment of quantum chemical predictors for anti-colorectal cancer agents using QSAR modeling"],"prefix":"10.1007","volume":"40","author":[{"given":"Yasser","family":"Alharbi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kusum","family":"Yadav","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lulwah M.","family":"Alkwai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Debashis","family":"Dutta","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmad","family":"Abumalek","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,3,10]]},"reference":[{"key":"783_CR1","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1016\/j.clnu.2025.02.033","volume":"47","author":"A Chaplin","year":"2025","unstructured":"Chaplin A, Nafr\u00eda M, Prohens L, Morey M, Rayo E, Shams-White MM, Brockton N, Reedy J, Mitrou P, Castell\u00f3 A, Toledo E (2025) Development and validation of a short screener to evaluate adherence to the World Cancer Research Fund\/American Institute for Cancer Research Cancer Prevention Recommendations. Clin Nutr 47:275\u2013281","journal-title":"Clin Nutr"},{"key":"783_CR2","unstructured":"Aydemi\u0307r \u0130 (2022) Psychosocial oncology in lung cancer"},{"key":"783_CR3","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/2191-2858-1-3","volume":"1","author":"MH Bohari","year":"2011","unstructured":"Bohari MH, Srivastava HK, Sastry GN (2011) Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models. Org Med Chem Lett 1:1\u201312","journal-title":"Org Med Chem Lett"},{"key":"783_CR4","doi-asserted-by":"publisher","first-page":"100888","DOI":"10.1016\/j.rechem.2023.100888","volume":"5","author":"HNB Nguyen","year":"2023","unstructured":"Nguyen HNB, Patuwo MY (2023) Quantitative structure-activity relationship (QSAR) modelling of the activity of anti-colorectal cancer agents featuring quantum chemical predictors and interaction terms. Res Chem 5:100888","journal-title":"Results Chem"},{"key":"783_CR5","doi-asserted-by":"publisher","first-page":"113993","DOI":"10.1016\/j.biopha.2022.113993","volume":"157","author":"D Sun","year":"2023","unstructured":"Sun D et al (2023) Disorders of cancer metabolism: Tthe therapeutic potential of cannabinoids. Biomed Pharmacother 157:113993","journal-title":"Biomed Pharmacother"},{"key":"783_CR6","first-page":"1","volume":"18","author":"AO Ibrahim","year":"2018","unstructured":"Ibrahim AO, Oyebamiji AK, Oyewole OR, Semire B (2018) A DFT based QSAR and molecular docking studies on potent anti colon cancer activity of pyrazole derivatives. Glob J Med Res 18:1\u201312","journal-title":"Glob J Med Res"},{"issue":"4","key":"783_CR7","doi-asserted-by":"publisher","first-page":"394","DOI":"10.14744\/ejmo.2024.65019","volume":"8","author":"R Mahapatra","year":"2024","unstructured":"Mahapatra R, Paul T (2024) The emergence of microbial protease as a potential anti-cancer agent. Eurasian J Med Oncol 8(4):394\u2013401","journal-title":"Eurasian J Med Oncol"},{"key":"783_CR8","doi-asserted-by":"publisher","first-page":"112828","DOI":"10.1016\/j.biopha.2022.112828","volume":"149","author":"S Shi","year":"2022","unstructured":"Shi S et al (2022) Chemical characterization of extracts of leaves of Kadsua coccinea (Lem.) AC Sm. by UHPLC-Q-Exactive Orbitrap Mass spectrometry and assessment of their antioxidant and anti-inflammatory activities. Biomed Pharmacother 149:112828","journal-title":"Biomed Pharmacother"},{"issue":"3","key":"783_CR9","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1016\/j.jrid.2019.10.001","volume":"6","author":"SY Ismail","year":"2019","unstructured":"Ismail SY, Uzairu A (2019) In silico QSAR and molecular docking studies of sulfur containing shikonin oxime derivatives as anti-cancer agent for colon cancer. Radiol Infect Dis 6(3):108\u2013121","journal-title":"Radiol Infect Dis"},{"issue":"8","key":"783_CR10","doi-asserted-by":"publisher","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"C Hansch","year":"1964","unstructured":"Hansch C, Fujita T (1964) p-\u03c3-\u03c0 analysis. A method for the correlation of biological activity and chemical structure. J Am Chem Soc 86(8):1616\u20131626","journal-title":"J Am Chem Soc"},{"key":"783_CR11","doi-asserted-by":"publisher","first-page":"104384","DOI":"10.1016\/j.chemolab.2021.104384","volume":"217","author":"L Wang","year":"2021","unstructured":"Wang L et al (2021) Quantum chemical descriptors in quantitative structure\u2013activity relationship models and their applications. Chemometr Intell Lab Syst 217:104384","journal-title":"Chemometr Intell Lab Syst"},{"issue":"12","key":"783_CR12","doi-asserted-by":"publisher","first-page":"4977","DOI":"10.1021\/jm4004285","volume":"57","author":"A Cherkasov","year":"2014","unstructured":"Cherkasov A et al (2014) QSAR modeling: where have you been? Where are you going to? J Med Chem 57(12):4977\u20135010","journal-title":"J Med Chem"},{"issue":"07","key":"783_CR13","first-page":"1236","volume":"24","author":"Y Zhao","year":"2012","unstructured":"Zhao Y et al (2012) Research of QSPR\/QSAR for ionic liquids. Prog Chem 24(07):1236\u20131244","journal-title":"Progress Chem"},{"issue":"8","key":"783_CR14","first-page":"769","volume":"12","author":"T Wang","year":"2017","unstructured":"Wang T et al (2017) The advancement of multidimensional QSAR for novel drug discovery-where are we headed? Expert Opin Drug Discov 12(8):769\u2013784","journal-title":"Expert Opin Drug Discov"},{"issue":"1","key":"783_CR15","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1021\/ci0497511","volume":"45","author":"R Guha","year":"2005","unstructured":"Guha R, Jurs PC (2005) Determining the validity of a QSAR model\u2009\u2013\u2009a classification approach. J Chem Inf Model 45(1):65\u201373","journal-title":"J Chem Inf Model"},{"issue":"20","key":"783_CR16","doi-asserted-by":"publisher","first-page":"5423","DOI":"10.1016\/j.bmc.2017.07.062","volume":"25","author":"BS Kim","year":"2017","unstructured":"Kim BS et al (2017) Biological evaluation of 2-pyrazolinyl-1-carbothioamide derivatives against HCT116 human colorectal cancer cell lines and elucidation on QSAR and molecular binding modes. Bioorg Med Chem 25(20):5423\u20135432","journal-title":"Bioorg Med Chem"},{"issue":"4","key":"783_CR17","doi-asserted-by":"publisher","first-page":"1470","DOI":"10.1016\/j.ejmech.2009.12.054","volume":"45","author":"RP Verma","year":"2010","unstructured":"Verma RP, Hansch C (2010) QSAR modeling of taxane analogues against colon cancer. Eur J Med Chem 45(4):1470\u20131477","journal-title":"Eur J Med Chem"},{"key":"783_CR18","doi-asserted-by":"publisher","first-page":"2466","DOI":"10.1007\/s00044-018-2250-5","volume":"27","author":"H Deokar","year":"2018","unstructured":"Deokar H et al (2018) QSAR studies of new pyrido [3, 4-b] indole derivatives as inhibitors of colon and pancreatic cancer cell proliferation. Med Chem Res 27:2466\u20132481","journal-title":"Med Chem Res"},{"key":"783_CR19","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.chemolab.2013.12.005","volume":"132","author":"M Rybka","year":"2014","unstructured":"Rybka M, Mercader AG, Castro EA (2014) Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines. Chemometr Intell Lab Syst 132:18\u201329","journal-title":"Chemometr Intell Lab Syst"},{"issue":"3","key":"783_CR20","doi-asserted-by":"publisher","first-page":"56","DOI":"10.3390\/biom8030056","volume":"8","author":"S Cruz","year":"2018","unstructured":"Cruz S et al (2018) In silico HCT116 human colon cancer cell-based models en route to the discovery of lead-like anticancer drugs. Biomolecules 8(3):56","journal-title":"Biomolecules"},{"issue":"11","key":"783_CR21","doi-asserted-by":"publisher","first-page":"4278","DOI":"10.3390\/molecules28114278","volume":"28","author":"Q Dai","year":"2023","unstructured":"Dai Q et al (2023) Antitumor activity of s-triazine derivatives: a systematic review. Molecules 28(11):4278","journal-title":"Molecules"},{"issue":"3","key":"783_CR22","doi-asserted-by":"publisher","first-page":"1027","DOI":"10.1021\/cr950202r","volume":"96","author":"M Karelson","year":"1996","unstructured":"Karelson M, Lobanov VS, Katritzky AR (1996) Quantum-chemical descriptors in QSAR\/QSPR studies. Chem Rev 96(3):1027\u20131044","journal-title":"Chem Rev"},{"issue":"103","key":"783_CR23","doi-asserted-by":"publisher","first-page":"84810","DOI":"10.1039\/C5RA18295F","volume":"5","author":"S Satbhaiya","year":"2015","unstructured":"Satbhaiya S, Chourasia OP (2015) Scaffold and cell line based approaches for QSAR studies on anticancer agents. RSC Adv 5(103):84810\u201384820","journal-title":"RSC Adv"},{"key":"783_CR24","unstructured":"Katritzky AR, Lobanov VS, Karelson M (1994) Comprehensive descriptors for structural and statistical analysis, vol 2. Reference manual, version, 10"},{"issue":"1","key":"783_CR25","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.bioorg.2010.10.003","volume":"39","author":"V Markovi\u0107","year":"2011","unstructured":"Markovi\u0107 V et al (2011) Synthesis, antitumor activity and QSAR studies of some 4-aminomethylidene derivatives of edaravone. Bioorg Chem 39(1):18\u201327","journal-title":"Bioorg Chem"},{"issue":"15","key":"783_CR26","doi-asserted-by":"publisher","first-page":"4848","DOI":"10.1016\/j.bmc.2012.05.071","volume":"20","author":"A Speck-Planche","year":"2012","unstructured":"Speck-Planche A et al (2012) Rational drug design for anti-cancer chemotherapy: multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents. Bioorg Med Chem 20(15):4848\u20134855","journal-title":"Bioorg Med Chem"},{"issue":"4","key":"783_CR27","doi-asserted-by":"publisher","first-page":"893","DOI":"10.1007\/s11030-018-9839-y","volume":"22","author":"L Kang","year":"2018","unstructured":"Kang L et al (2018) Structure\u2013activity relationship investigation of coumarin\u2013chalcone hybrids with diverse side-chains as acetylcholinesterase and butyrylcholinesterase inhibitors. Mol Divers 22(4):893\u2013906","journal-title":"Mol Diversity"},{"key":"783_CR28","unstructured":"EBI-Team (2010) ChEMBL database. http:\/\/www.ebi.ac.uk\/chembldb\/"},{"key":"783_CR29","unstructured":"Amruthnath N (2020) Why balancing your data set is important? | Rbloggers. R-Bloggers. https:\/\/www.r-bloggers.com\/2020\/06\/why-balancing-your-data-set-is-important\/"},{"issue":"2","key":"783_CR30","doi-asserted-by":"publisher","first-page":"262","DOI":"10.1109\/TNNLS.2012.2228229","volume":"24","author":"F Dufrenois","year":"2012","unstructured":"Dufrenois F, Noyer JC (2012) Formulating robust linear regression estimation as a one-class LDA criterion: discriminative hat matrix. IEEE Trans Neural Networks Learn Syst 24(2):262\u2013273","journal-title":"IEEE Trans Neural Networks Learn Syst"},{"issue":"49","key":"783_CR31","doi-asserted-by":"publisher","first-page":"45023","DOI":"10.1021\/acsomega.2c05376","volume":"7","author":"J Zhang","year":"2022","unstructured":"Zhang J et al (2022) Predicting in vitro and in vivo anti-SARS-CoV-2 activities of antivirals by intracellular bioavailability and biochemical activity. ACS omega 7(49):45023\u201345035","journal-title":"ACS omega"},{"key":"783_CR32","doi-asserted-by":"publisher","first-page":"676","DOI":"10.1016\/j.omtn.2020.07.003","volume":"21","author":"C Liu","year":"2020","unstructured":"Liu C et al (2020) An improved anticancer drug-response prediction based on an ensemble method integrating matrix completion and ridge regression. Mol Ther Nucleic Acids 21:676\u2013686","journal-title":"Mol Therapy Nucleic Acids"},{"issue":"1","key":"783_CR33","first-page":"9005278","volume":"2022","author":"TR Mahesh","year":"2022","unstructured":"Mahesh TR et al (2022) AdaBoost ensemble methods using K-fold cross validation for survivability with the early detection of heart disease. Comput Intell Neurosci 2022(1):9005278","journal-title":"Comput Intell Neurosci"},{"key":"783_CR34","doi-asserted-by":"publisher","first-page":"972421","DOI":"10.3389\/fnano.2022.972421","volume":"4","author":"S Prusty","year":"2022","unstructured":"Prusty S, Patnaik S, Dash SK (2022) SKCV: stratified K-fold cross-validation on ML classifiers for predicting cervical cancer. Front Nanatechnol 4:972421","journal-title":"Front Nanatechnol"},{"key":"783_CR35","first-page":"28","volume":"3","author":"J Roy","year":"2022","unstructured":"Roy J, Saha S (2022) Ensemble hybrid machine learning methods for gully erosion susceptibility mapping: K-fold cross validation approach. Artif Intell Geosci 3:28\u201345","journal-title":"Artif Intell Geosci"},{"issue":"4","key":"783_CR36","doi-asserted-by":"publisher","first-page":"2407","DOI":"10.33395\/sinkron.v7i4.11792","volume":"6","author":"S Widodo","year":"2022","unstructured":"Widodo S, Brawijaya H, Samudi S (2022) Stratified K-fold cross validation optimization on machine learning for prediction. Sinkron J Penelit Tek Inform 6(4):2407\u20132414","journal-title":"Sinkron: jurnal dan penelitian teknik informatika"},{"issue":"7","key":"783_CR37","first-page":"204","volume":"14","author":"TR Mahesh","year":"2022","unstructured":"Mahesh TR et al (2022) An efficient ensemble method using K-fold cross validation for the early detection of benign and malignant breast cancer. Int J Integr Eng 14(7):204\u2013216","journal-title":"Int J Integr Eng"},{"key":"783_CR38","doi-asserted-by":"crossref","unstructured":"Naidu G, Zuva T, Sibanda EM (2023) A review of evaluation metrics in machine learning algorithms. Springer","DOI":"10.1007\/978-3-031-35314-7_2"},{"issue":"1","key":"783_CR39","doi-asserted-by":"publisher","first-page":"308","DOI":"10.30574\/wjaets.2023.8.1.0054","volume":"8","author":"JC Obi","year":"2023","unstructured":"Obi JC (2023) A comparative study of several classification metrics and their performances on data. World J Adv Eng Technol Sci 8(1):308\u2013314","journal-title":"World J Adv Eng Technol Sci"},{"key":"783_CR40","doi-asserted-by":"crossref","unstructured":"Riyanto S, Imas SS, Djatna T, Atikah TD (2023) Comparative analysis using various performance metrics in imbalanced data for multi-class text classification. Int J Adv Comput Sci Appl 14(6)","DOI":"10.14569\/IJACSA.2023.01406116"},{"issue":"1","key":"783_CR41","doi-asserted-by":"publisher","first-page":"5979","DOI":"10.1038\/s41598-022-09954-8","volume":"12","author":"SA Hicks","year":"2022","unstructured":"Hicks SA et al (2022) On evaluation metrics for medical applications of artificial intelligence. Sci Rep 12(1):5979","journal-title":"Sci Rep"},{"key":"783_CR42","doi-asserted-by":"publisher","first-page":"901559","DOI":"10.3389\/fphar.2022.901559","volume":"13","author":"G Tong","year":"2022","unstructured":"Tong G et al (2022) Effects of GLP-1 receptor agonists on biological behavior of colorectal cancer cells by regulating PI3K\/AKT\/mTOR signaling pathway. Front Pharmacol 13:901559","journal-title":"Front Pharmacol"},{"issue":"8","key":"783_CR43","doi-asserted-by":"publisher","first-page":"1037","DOI":"10.1002\/ddr.21726","volume":"81","author":"QQ Lu","year":"2020","unstructured":"Lu QQ et al (2020) Nitrogen-containing flavonoid and their analogs with diverse B\u2010ring in acetylcholinesterase and butyrylcholinesterase inhibition. Drug Dev Res 81(8):1037\u20131047","journal-title":"Drug Dev Res"},{"issue":"1","key":"783_CR44","doi-asserted-by":"publisher","first-page":"827","DOI":"10.1080\/10717544.2018.1455763","volume":"25","author":"W Li","year":"2018","unstructured":"Li W et al (2018) Puerarin-loaded PEG-PE micelles with enhanced anti-apoptotic effect and better pharmacokinetic profile. Drug Deliv 25(1):827\u2013837","journal-title":"Drug Delivery"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00783-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00783-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00783-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T03:01:33Z","timestamp":1773111693000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-026-00783-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,10]]},"references-count":44,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2026,12]]}},"alternative-id":["783"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00783-9","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,10]]},"assertion":[{"value":"3 November 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 February 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 March 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"None.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"76"}}