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 as a courtesy and upon agreement with Frontiers in Bioscience.


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

Show Less
1 Department of Chemistry, University of California, Riverside, CA 92521, USA
Front. Biosci. (Landmark Ed) 2017, 22(6), 960–981;
Published: 1 January 2017

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.

Residence Time
Enhanced Molecular Dynamics
Brownian Dynamics
Drug Discovery
Back to top