Structural biology and bioinformatics in drug design: opportunities and challenges for target identification and lead discovery
Tom L. Blundell, B. L. Sibanda, Rinaldo W. Montalvão, Suzanne Clare Brewerton, Vijayalakshmi Chelliah, Catherine L. Worth, Nicholas J. Harmer, Owen Richard Davies, David F. Burke · Philosophical Transactions of the Royal Society B Biological Sciences · 2006
Impressive progress in genome sequencing, protein expression and high-throughput crystallography and NMR has radically transformed the opportunities to use protein three-dimensional structures to accelerate drug discovery, but the quantity and complexity of the data have ensured a central place for informatics. Structural biology and bioinformatics have assisted in lead optimization and target identification where they have well established roles; they can now contribute to lead discovery, exploiting high-throughput methods of structure determination that provide powerful approaches to screening of fragment binding.