Proteomics in Computer-Aided Drug Design

Proteins are functional molecules in cells and are the major targets for drug action. To design a rational drug, we must firstly find out which proteins can be the drug targets in pathogenesis. Proteomics has great promise in identification of protein targets and biochemical pathways involved in disease processes. Proteomics as a whole increasingly plays an important role in the multi-step drug-development process. The process includes target identification and validation, lead selection, small-molecular screening and optimization, and toxicity testing. Furthermore, sub-disciplines such as computational proteomics, chemical proteomics, structural proteomics and topological proteomics offer significant contributions especially in computer-aided drug design. This review will summarize the recent progress in pharmaco-proteomics and the discipline's potential application in computer-assisted drug design.