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

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

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)9656-9663
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume22
Issue number17
DOIs
Publication statusPublished - 7 May 2020

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