Rational drug design has proven to be an effective and cost-saving approach to drug development. Lead discovery using virtual screening and lead optimization through detailed understanding of ligand-receptor interactions are now indispensable components of pharmaceutical research. An accurate model of the receptor, particularly of the active site, is central to all structure-based drug design efforts. While the recent explosion in genomic data has elucidated many protein sequences, there remain many pharmaceutically relevant targets for which no accurate 3D model exist.
An accurate protein structure prediction can not only provide a model where an experimental structure is unavailable, but can also refine experimental structures obtained through X-ray crystallography or NMR, providing an even more accurate and detailed starting point for subsequent simulations and computational analyses.