Xjenza Online Vol. 4 Iss. 2 - December 2016
Role of Protein Structure in Drug Discovery
Rosalin Bonetta, Jean-Paul Ebejer, Brandon Seychell, Marita Vella, Thérèse Hunter, Gary J. Hunter
Gary J. Hunter (email@example.com)
Protein Structure, X-ray crystallography, Molecular Dynamics Simulations, Drug design
Issue: Xjenza Online Vol. 4 Iss. 2 - December 2016
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 highthroughput 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.