Structural biology and bioinformatics in drug design: opportunities and challenges for target identification and lead discovery

• Published in: Philosophical transactions of the Royal Society of London. Series B. Biological sciences Vol. 361; no. 1467; pp. 413 - 423
• Main Authors: Blundell, Tom L, Sibanda, Bancinyane L, Montalvão, Rinaldo Wander, Brewerton, Suzanne, Chelliah, Vijayalakshmi, Worth, Catherine L, Harmer, Nicholas J, Davies, Owen, Burke, David
• Format: Journal Article
• Language: English
• Published: London The Royal Society 29.03.2006
• Subjects: Bioinformatics; Computational Biology; Crystallography; Drug Design; Drug discovery; Drug Evaluation, Preclinical; Drug interactions; Genomics; High-Throughput Crystallography; Humans; Lead; Ligands; Molecules; Multiprotein Complexes; Protein Conformation; Proteins; Structural Bioinformatics; Structural Biology; Structure-Based Drug Design; Substrate Specificity; Virtual Screening
• ISSN: 0962-8436; 1471-2970
• DOI: 10.1098/rstb.2005.1800

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.