Improving the accuracy of high-throughput protein-protein affinity prediction may require better training data.
Journal:
BMC bioinformatics
Published Date:
Mar 23, 2017
Abstract
BACKGROUND: One goal of structural biology is to understand how a protein's 3-dimensional conformation determines its capacity to interact with potential ligands. In the case of small chemical ligands, deconstructing a static protein-ligand complex into its constituent atom-atom interactions is typically sufficient to rapidly predict ligand affinity with high accuracy (>70% correlation between predicted and experimentally-determined affinity), a fact that is exploited to support structure-based drug design. We recently found that protein-DNA/RNA affinity can also be predicted with high accuracy using extensions of existing techniques, but protein-protein affinity could not be predicted with >60% correlation, even when the protein-protein complex was available.