Computer-Aided Drug Design: An Update

Abstract

Computer-aided drug design (CADD) approaches are playing an increasingly important role in understanding the fundamentals of ligand-receptor interactions and helping medicinal chemists design therapeutics. About 5 years ago, we presented a chapter devoted to an overview of CADD methods and covered typical CADD protocols including structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches that were frequently used in the antibiotic drug design process. Advances in computational hardware and algorithms and emerging CADD methods are enhancing the accuracy and ability of CADD in drug design and development. In this chapter, an update to our previous chapter is provided with a focus on new CADD approaches from our laboratory and other peers that can be employed to facilitate the development of antibiotic therapeutics.

Keywords: Binding site prediction; Biologics; Computer-aided drug design; Drude polarizable force field; Machine learning; Membrane permeation; Molecular dynamics; Protein-protein interaction; SILCS; Site identification by ligand competitive saturation.