IMR Press / FBL / Volume 22 / Issue 6 / DOI: 10.2741/4527

Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on imrpress.com as a courtesy and upon agreement with Frontiers in Bioscience.

Open Access Article

Understanding ligand-receptor non-covalent binding kinetics using molecular modeling

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1 Department of Chemistry, University of California, Riverside, CA 92521, USA

Academic Editor: Chung F. Wong

Front. Biosci. (Landmark Ed) 2017, 22(6), 960–981; https://doi.org/10.2741/4527
Published: 1 January 2017
(This article belongs to the Special Issue Drug-binding kinetics in drug discovery)
Abstract

Kinetic properties may serve as critical differentiators and predictors of drug efficacy and safety, in addition to the traditionally focused binding affinity. However the quantitative structure-kinetics relationship (QSKR) for modeling and ligand design is still poorly understood. This review provides an introduction to the kinetics of drug binding from a fundamental chemistry perspective. We focus on recent developments of computational tools and their applications to non-covalent binding kinetics.

Keywords
Residence Time
Enhanced Molecular Dynamics
Brownian Dynamics
Drug Discovery
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