Role of protein structure in drug discovery

Abstract

Many pharmaceuticals currently available were discovered either during the screening of natural of synthetic product libraries or by serendipitous observation. Such a \random" approach entails testing numerous compounds and developing countless high-throughput screening assays. On the other hand, a "rational" approach involves the structure-based route to drug discovery, where the structure of a target protein is determined. Hypothetical ligands may be predicted by molecular modelling, while movement of a molecule may be predicted by Molecular Dynamics Simulations prior to synthetic chemical synthesis of a particular molecule. Here, we will be discussing protein structure-based approaches to drug discovery.