Abstract

The use of homology models in docking-based drug discovery is already established, and provides an effective and computationally affordable alternative whenever experimental structures are not available. Recent methodological studies have confirmed and benchmarked the feasibility of using structural models in docking. However, more accurate methods are expected to be developed in the near future, especially for the model refinement stage. In this review, the latest developments in homology modeling in the context of structure-based virtual screening are presented, together with the recent success stories of homology modeling in actual docking-based drug discovery endeavours.

Keywords: Homology modeling, ligand docking, high-throughput docking, structure-based virtual screening, protein flexibility, ligand-steered homology modeling, drug discovery, benchmarked the feasibility of using structural models in docking, model refinement stage, virtual screening, endeavours