Computational Methods for Calculation of Ligand-Binding Affinity

Title: Computational Methods for Calculation of Ligand-Binding Affinity

Volume: 9 Issue: 12

Author(s): Walter Filgueira de Azevedo Jr. and Raquel Dias

Affiliation:

Keywords: Empirical scoring functions, virtual screening, protein-ligand, docking

Abstract: Precise computational methods to determine ligand-binding affinity are needed to accelerate the discovery of new drugs. Assessing protein-ligand interaction is of great importance for virtual screening initiatives. The affinity may be computational evaluated using scoring functions involving terms for intermolecular hydrogen bonds, contact surface, hydrophobic contacts, electrostatic interactions and others. Empirical scoring functions have been developed to evaluate ligand-binding affinity very rapidly. In addition to predict affinity, these scoring functions have been employed to identify the best results obtained from docking simulations. This review describes several computational methods, employed to estimate ligand-binding affinity and discuss their development and main applications.

Cite this article as:

de Azevedo Jr. Filgueira Walter and Dias Raquel, Computational Methods for Calculation of Ligand-Binding Affinity, Current Drug Targets 2008; 9 (12) . https://dx.doi.org/10.2174/138945008786949405