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2019/2020

The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors*

Physical Chemistry Chemical Physics*, 2020, 22(17): 9656-9663

作者Yu Chen,
Yongxiang Zheng,
Pedro Fong,
Shengjun Mao,
Qiantao Wang
摘要

The success of a structure-based drug is highly dependent on a known binding pose of the protein-ligand system. However, this is not always available. In this study, we set out to explore the applicability of the popular and easy-to-use MD-based MM/GBSA method to determine the binding poses of known FGFR inhibitors. It was found that MM/GBSA combined with 100 ns of MD simulation significantly improved the success rate of docking methods from 30-40% to 70%. This work demonstrates a way that the MM/GBSA method can be more accurate than it is in ligand ranking, filling a gap in structure-based drug discovery when the binding pose is unknown.


* Top 41.51% in Chemistry, Physical; top 21.62% in Physics, Atomic, Molecular & Chemical. Also listed in Scopus, EI.

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