Structural biology and bioinformatics in drug design: opportunities and challenges for target identification and lead discovery.
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.
Blundell
Tom L
TL
Department of Biochemistry, University of Cambridge 80 Tennis Court Road, Cambridge CB2 1GA, UK. tom@cryst.bioc.cam.ac.uk
Sibanda
Bancinyane L
BL
Montalvão
Rinaldo Wander
RW
Brewerton
Suzanne
S
Chelliah
Vijayalakshmi
V
Worth
Catherine L
CL
Harmer
Nicholas J
NJ
Davies
Owen
O
Burke
David
D
D019295:Computational Biology; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D011487:Protein Conformation; D013379:Substrate Specificity