Computational Approaches for Studying Drug Binding Kinetics


The binding kinetics of a drug to its macromolecular receptor can be of key importance for its overall efficacy. Thus, there is a need for methods to compute and predict kinetic parameters for drug-receptor interactions that can be used during the drug design and discovery process. This chapter discusses the current state-of-the-art in computing drug binding kinetic properties. It first gives an overview of the theoretical background of the techniques, and then discusses their practical use along with selected examples of their application to protein-drug systems. The chapter discusses the main computational challenges to accurate computation of drug-binding kinetics. The chapter concludes that a repertoire of techniques is required to compute drug-binding kinetics with the choice of which approach to take dependent on the properties of the particular system under study, including the dominant physicochemical determinants of the kinetics, and the extent of available experimental data on the system.


Projects: F3: Kinetic data handling

Thermodynamics and Kinetics of Drug Binding
Methods and Principles in Medicinal Chemistry : 211
11th May 2015

Julia Romanowska, Daria B. Kokh, Jonathan C. Fuller, Rebecca C. Wade

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[Jonathan Fuller] [Rebecca Wade]

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Views: 1398
  • Created: 18th Sep 2015 at 13:23
  • Last updated: 18th Sep 2015 at 13:26

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