期刊
CURRENT OPINION IN STRUCTURAL BIOLOGY
卷 64, 期 -, 页码 126-133出版社
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2020.06.022
关键词
-
资金
- Capes-Humboldt postdoctoral scholarship [88881.162167/2017-01]
- European Union's Horizon 2020 Framework Programme for Research and Innovation [785907]
- Klaus Tschira Foundation
Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters. During the review period, a wide range of enhanced sampling molecular dynamics simulation-based methods has been developed for computing drug-target binding kinetics and studying binding and unbinding mechanisms. Here, we assess the performance of these methods considering two benchmark systems in detail: mutant T4 lysozyme-ligand complexes and a large set of N-HSP90-inhibitor complexes. The results indicate that some of the simulation methods can already be usefully applied in drug discovery or lead optimization programs but that further studies on more high-quality experimental benchmark datasets are necessary to improve and validate computational methods.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据