Towards automated binding affinity prediction using an iterative linear interaction energy approach.

ABSTRACT: Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE) approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we

SUBMITTER: Vosmeer CR 

PROVIDER: S-EPMC3907839 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature