Combination of ligand- and structure-based methods in virtual screening

Abstract

The combination of ligand- and structure-based molecular modelling methods has become a common approach in virtual screening. This review describes different strategies for integration of ligand- and structure-based methods which can be divided into sequential, parallel or hybrid approaches. Although no thorough performance comparisons between combined approaches are available, examples of successful applications in prospective and retrospective virtual screening are discussed. Most published studies use a sequential approach, utilising well-documented single methods successfully.