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...

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Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series B. Biological sciences 2006-03, Vol.361 (1467), p.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: Article
Language:English
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
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Summary: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.
ISSN:0962-8436
1471-2970
DOI:10.1098/rstb.2005.1800