Combined Support-Vector-Machine-Based Virtual Screening and Docking Method for the Discovery of IMP-1 Metallo-β-Lactamase Inhibitors Supplementary Data

Jiao Chen¹, Yifang Liu¹, Mi Fang¹, Hui Chen¹, Xingzhen Lao¹, Xiangdong Gao¹, Heng Zheng^1, and Wenbing Yao¹

¹School of Life Science and Technology, China Pharmaceutical University, Nanjing, P.R. China

Cite this paper:
Jiao Chen, Yifang Liu, Mi Fang, Hui Chen, Xingzhen Lao, Xiangdong Gao, Heng Zheng and Wenbing Yao. Combined Support-Vector-Machine-Based Virtual Screening and Docking Method for the Discovery of IMP-1 Metallo-β-Lactamase Inhibitors Supplementary Data. American Journal of Biomedical Research. 2013; 1(4):120-131. doi: 10.12691/ajbr-1-4-8

Abstract

Metallo-β-lactamases can hydrolyze a broad range of β-lactam antibiotics and no effective inhibitors could be used in the clinic. Therefore, the discovery of metallo-β-lactamase inhibitors has attracted much attention in recent years. In this study, a support vector machine (SVM) that separates compounds into positives and negatives, combined with docking method was employed for virtual screening of IMP-1 metallo-β-lactamase inhibitors. Eight of the twenty five selected compounds were purchased for in vitro assays. Among them, four compounds show inhibitory potency against IMP-1. Two of them are found to have novel scaffolds, implying a good potential for further optimization.

Keywords:
IMP-1 metallo-β-lactamase inhibitors support vector machine docking virtual screening in vitro assays

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