{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T11:54:35Z","timestamp":1791028475531,"version":"4.1.0"},"reference-count":43,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2027,2]]},"DOI":"10.1016\/j.compbiolchem.2026.109466","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T15:51:13Z","timestamp":1790869873000},"page":"109466","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Machine learning-guided discovery of a novel natural CDK7 inhibitor for triple-negative breast cancer"],"prefix":"10.1016","volume":"126","author":[{"given":"Chagaleti Bharath","family":"Kumar","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gandi Sony","family":"Pears","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109466_bib1","doi-asserted-by":"crossref","DOI":"10.1016\/j.insi.2026.100280","article-title":"Universal molecular fingerprint highlighter: An interactive visualization platform for explainable cheminformatics and QSAR model interpretation","author":"Arulsamy","year":"2026","journal-title":"Silico Res. Biomed."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2026.102696","article-title":"Machine Learning-Driven Discovery of Marine-Derived LasR Inhibitors on Pseudomonas aeruginosa to Combat Antimicrobial Resistance","author":"Arulsamy","year":"2026","journal-title":"J. Indian. Chem. Soc."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib3","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The Protein Data Bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109466_bib4","doi-asserted-by":"crossref","first-page":"3251","DOI":"10.1021\/acs.jctc.3c00039","article-title":"Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field","volume":"19","author":"Boothroyd","year":"2023","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib5","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109466_bib6","doi-asserted-by":"crossref","first-page":"1241","DOI":"10.1016\/j.drudis.2018.01.039","article-title":"The rise of deep learning in drug discovery","volume":"23","author":"Chen","year":"2018","journal-title":"Drug. Discov. Today"},{"key":"10.1016\/j.compbiolchem.2026.109466_bib7","series-title":"Proc 22nd","first-page":"785","article-title":"XGBoost: a scalable tree boosting system","author":"Chen","year":"2016"},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109466_bib8","doi-asserted-by":"crossref","first-page":"1126","DOI":"10.1016\/j.cell.2014.10.024","article-title":"CDK7 inhibition suppresses super-enhancer-linked oncogenic transcription in MYCN-driven cancer","volume":"159","author":"Chipumuro","year":"2014","journal-title":"Cell"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109466_bib9","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pcbi.1005659","article-title":"OpenMM 7: rapid development of high performance algorithms for molecular dynamics","volume":"13","author":"Eastman","year":"2017","journal-title":"PLoS. Comput. Biol."},{"issue":"20","key":"10.1016\/j.compbiolchem.2026.109466_bib10","doi-asserted-by":"crossref","first-page":"3714","DOI":"10.1021\/jm000942e","article-title":"Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties","volume":"43","author":"Ertl","year":"2000","journal-title":"J. Med. Chem."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109466_bib11","doi-asserted-by":"crossref","first-page":"713","DOI":"10.1016\/0092-8674(94)90535-5","article-title":"A novel cyclin associates with MO15\/CDK7 to form the CDK-activating kinase","volume":"78","author":"Fisher","year":"1994","journal-title":"Cell"},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109466_bib12","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert. Opin. Drug. Discov."},{"issue":"D1","key":"10.1016\/j.compbiolchem.2026.109466_bib13","doi-asserted-by":"crossref","first-page":"D1045","DOI":"10.1093\/nar\/gkv1072","article-title":"and M. Baggetta, BindingDB in 2015: a public database for medicinal chemistry, computational chemistry and systems pharmacology.","volume":"44","author":"Gilson","year":"2016","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib14","author":"Gopalakrishna","year":"2023","journal-title":"Comput. Des. Nov. casein kinase 2 small Mol. Inhib. Cancer Ther."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109466_bib15","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1002\/ddr.21460","article-title":"Design, graph theoretical analysis, density functional theories, in silico modeling, synthesis, characterization and biological activities of novel thiazole fused compounds","volume":"79","author":"Govindaraj","year":"2018","journal-title":"Drug. Dev. Res."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109466_bib16","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1016\/j.cell.2011.02.013","article-title":"Hallmarks of cancer: the next generation","volume":"144","author":"Hanahan","year":"2011","journal-title":"Cell"},{"key":"10.1016\/j.compbiolchem.2026.109466_bib17","article-title":"Machine learning-driven drug repurposing for HER2-positive breast cancer","author":"Hosur Dinesh","year":"2026","journal-title":"Sci. Rep."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.109466_bib18","doi-asserted-by":"crossref","first-page":"3479","DOI":"10.1158\/0008-5472.CAN-19-0119","article-title":"Discovery and Characterization of SY-1365, a Selective, Covalent Inhibitor of CDK7","volume":"79","author":"Hu","year":"2019","journal-title":"Cancer Res."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib19","first-page":"3146","article-title":"LightGBM: a highly efficient gradient boosting decision tree","volume":"30","author":"Ke","year":"2017","journal-title":"Adv. Neural Inf. Process. Syst."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib20","doi-asserted-by":"crossref","first-page":"45762","DOI":"10.1038\/s41598-025-28605-2","article-title":"Machine learning guided virtual screening of FDA approved drugs targeting GSK-3beta in Alzheimer disease","volume":"15","author":"Kumar","year":"2025","journal-title":"Sci. Rep."},{"issue":"7511","key":"10.1016\/j.compbiolchem.2026.109466_bib21","doi-asserted-by":"crossref","first-page":"616","DOI":"10.1038\/nature13393","article-title":"Targeting transcription regulation in cancer with a covalent CDK7 inhibitor","volume":"511","author":"Kwiatkowski","year":"2014","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109466_bib22","unstructured":"Landrum, G., RDKit: open-source cheminformatics. Available at:, 2006."},{"issue":"23","key":"10.1016\/j.compbiolchem.2026.109466_bib23","doi-asserted-by":"crossref","first-page":"2839","DOI":"10.2174\/09298673113209990001","article-title":"Virtual screening strategies in drug discovery: a critical review","volume":"20","author":"Lavecchia","year":"2013","journal-title":"Curr. Med. Chem."},{"issue":"1-3","key":"10.1016\/j.compbiolchem.2026.109466_bib24","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug. Deliv. Rev."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109466_bib25","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109466_bib26","doi-asserted-by":"crossref","first-page":"1458","DOI":"10.1021\/acs.jmedchem.1c01171","article-title":"Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7","volume":"65","author":"Marineau","year":"2022","journal-title":"J. Med. Chem."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109466_bib27","doi-asserted-by":"crossref","first-page":"1528","DOI":"10.1016\/j.bpj.2015.08.015","article-title":"MDTraj: a modern open library for the analysis of molecular dynamics trajectories","volume":"109","author":"McGibbon","year":"2015","journal-title":"Biophys. J."},{"issue":"D1","key":"10.1016\/j.compbiolchem.2026.109466_bib28","doi-asserted-by":"crossref","first-page":"D930","DOI":"10.1093\/nar\/gky1075","article-title":"ChEMBL: towards direct deposition of bioassay data","volume":"47","author":"Mendez","year":"2019","journal-title":"Nucleic Acids Res."},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109466_bib29","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: an efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib30","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1186\/s13321-018-0258-y","article-title":"Mordred: a molecular descriptor calculator","volume":"10","author":"Moriwaki","year":"2018","journal-title":"J. Chemin.-."},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109466_bib31","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109466_bib32","doi-asserted-by":"crossref","first-page":"1156","DOI":"10.1158\/1535-7163.MCT-16-0847","article-title":"ICEC0942, an orally bioavailable selective inhibitor of CDK7 for cancer treatment","volume":"17","author":"Patel","year":"2018","journal-title":"Mol. Cancer Ther."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib33","first-page":"6638","article-title":"CatBoost: unbiased boosting with categorical features","volume":"31","author":"Prokhorenkova","year":"2018","journal-title":"Adv. Neural Inf. Process. Syst."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109466_bib34","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","article-title":"Extended-connectivity fingerprints","volume":"50","author":"Rogers","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib35","first-page":"17","article-title":"Cancer statistics, 2023","volume":"73","author":"Siegel","year":"2023","journal-title":"CA Cancer J. Clin."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109466_bib36","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1186\/s13321-020-00478-9","article-title":"COCONUT online: collection of open natural products database","volume":"13","author":"Sorokina","year":"2021","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib37","article-title":"A review on Artificial Intelligence Approaches and Rational approaches in Drug Discovery","author":"Srivathsa","year":"2023","journal-title":"Curr. Pharm. Des."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109466_bib38","first-page":"209","article-title":"Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries","volume":"71","author":"Sung","year":"2021","journal-title":"CA Cancer J. Clin."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib39","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/B978-0-443-29279-8.00015-6","article-title":"Success stories: impactful applications of cancer biomarkers","author":"Theivendren","year":"2025","journal-title":"Potential. Cancer Biomark."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109466_bib40","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109466_bib41","doi-asserted-by":"crossref","first-page":"463","DOI":"10.1038\/s41573-019-0024-5","article-title":"Applications of machine learning in drug discovery and development","volume":"18","author":"Vamathevan","year":"2019","journal-title":"Nat. Rev. Drug. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109466_bib42","article-title":"Rational design of pyrazole-chalcone congeners via enumeration: insights from molecular docking, MM-GBSA, pharmacophore modelling, MD simulations and DFT calculations","author":"Zakiya Fathima","year":"2026","journal-title":"J. Chem."},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109466_bib43","doi-asserted-by":"crossref","first-page":"6065","DOI":"10.21037\/tcr-2025-81","article-title":"Recent advances in development of CDK7 inhibitors and their clinical trials: a narrative review","volume":"14","author":"Zhang","year":"2025","journal-title":"Transl. Cancer Res."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005931?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005931?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,3]],"date-time":"2026-10-03T11:22:42Z","timestamp":1791026562000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126005931"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":43,"alternative-id":["S1476927126005931"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109466","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Machine learning-guided discovery of a novel natural CDK7 inhibitor for triple-negative breast cancer","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109466","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109466"}}