Combined SVM-based and docking-based virtual screening for retrieving novel inhibitors of c-Met.
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Xie QQ, Zhong L, Pan YL, Wang XY, Zhou JP, Di-Wu L, Huang Q, Wang YL, Yang LL, Xie HZ, Yang SY
Combined SVM-based and docking-based virtual screening for retrieving novel inhibitors of c-Met.
Eur J Med Chem. 2011 Sep;46(9):3675-80. doi: 10.1016/j.ejmech.2011.05.031. Epub 2011 May 25.
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- 21641696 [ View in PubMed]
- Abstract
Aberrant c-Met activation has been demonstrated to be implicated in tumorigenesis and anti-cancer drug resistance. Discovery of c-Met inhibitors has attracted much attention in recent years. In this study, a support vector machine (SVM) classification model that discriminates c-Met inhibitors and non-inhibitors was first developed. Evaluation through screening a test set indicates that combined SVM-based and docking-based virtual screening (SB/DB-VS) considerably increases hit rate and enrichment factor compared with the individual methods. Thus the combined SB/DB-VS approach was adopted to screen PubChem, Specs, and Enamine for c-Met inhibitors. 75 compounds were selected for in vitro assays. Eight compounds display a good inhibitory potency against c-Met. Five of them are found to have novel scaffolds, implying a good potential for further chemical modification.
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