Issue 6, 2020

Combined strategies in structure-based virtual screening

Abstract

The identification and optimization of lead compounds are inalienable components in drug design and discovery pipelines. As a powerful computational approach for the identification of hits with novel structural scaffolds, structure-based virtual screening (SBVS) has exhibited a remarkably increasing influence in the early stages of drug discovery. During the past decade, a variety of techniques and algorithms have been proposed and tested with different purposes in the scope of SBVS. Although SBVS has been a common and proven technology, it still shows some challenges and problems that are needed to be addressed, where the negative influence regardless of protein flexibility and the inaccurate prediction of binding affinity are the two major challenges. Here, focusing on these difficulties, we summarize a series of combined strategies or workflows developed by our group and others. Furthermore, several representative successful applications from recent publications are also discussed to demonstrate the effectiveness of the combined SBVS strategies in drug discovery campaigns.

Graphical abstract: Combined strategies in structure-based virtual screening

Article information

Article type
Perspective
Submitted
21 Nov 2019
Accepted
11 Jan 2020
First published
13 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 3149-3159

Combined strategies in structure-based virtual screening

Z. Wang, H. Sun, C. Shen, X. Hu, J. Gao, D. Li, D. Cao and T. Hou, Phys. Chem. Chem. Phys., 2020, 22, 3149 DOI: 10.1039/C9CP06303J

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