Mining flexible-receptor docking experiments to select promising protein receptor snapshots.

ABSTRACT:

Background

Molecular docking simulation is the Rational Drug Design (RDD) step that investigates the affinity between protein receptors and ligands. Typically, molecular docking algorithms consider receptors as rigid bodies. Receptors are, however, intrinsically flexible in the cellular environment. The use of a time series of receptor conformations is an approach to explore its flexibility in molecular docking computer simulations, but it is extensively time-consuming. Hence, selection of the most promising conformations can accelerate docking experiments and, consequently, the RDD efforts.

Results

We previously docked four ligands (NADH, TCL, PIF and ETH) to 3,100 conformations of the InhA receptor from M. tuberculosis. Based on the receptor residues-ligand distances we pr

SUBMITTER: Machado KS 

PROVIDER: S-EPMC3045799 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature