ALiBERO: evolving a team of complementary pocket conformations rather than a single leader.

ABSTRACT: Docking and virtual screening (VS) reach maximum potential when the receptor displays the structural changes needed for accurate ligand binding. Unfortunately, these conformational changes are often poorly represented in experimental structures or homology models, debilitating their docking performance. Recently, we have shown that receptors optimized with our LiBERO method (Ligand-guided Backbone Ensemble Receptor Optimization) were able to better discriminate active ligands from inactives in flexible-ligand VS docking experiments. The LiBERO method relies on the use of ligand information for selecting the best performing individual pockets from ensembles derived from normal-mode analysis or Monte Carlo. Here we present ALiBERO, a new computational tool that has expanded the pocket select

SUBMITTER: Rueda M 

PROVIDER: S-EPMC3478405 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature