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

Tom L. Blundell; Bancinyane L. Sibanda; Rinaldo Wander Montalvão; Suzanne Brewerton; Vijayalakshmi Chelliah; Catherine L. Worth; Nicholas J. Harmer; Owen Davies; David Burke

doi:10.1098/rstb.2005.1800

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

Tom L. Blundell^*, Bancinyane L. Sibanda, Rinaldo Wander Montalvão, Suzanne Brewerton, Vijayalakshmi Chelliah, Catherine L. Worth, Nicholas J. Harmer, Owen Davies, David Burke

^*Corresponding author for this work

Centre for Host Microbiome Interactions

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149 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	413-423
Number of pages	11
Journal	Philosophical Transactions of the Royal Society B: Biological Sciences
Volume	361
Issue number	1467
DOIs	https://doi.org/10.1098/rstb.2005.1800
Publication status	Published - 2006

Keywords

High-throughput crystallography
Multiprotein complexes
Structural bioinformatics
Structural biology
Structure-based drug design
Virtual screening

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10.1098/rstb.2005.1800

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Blundell, T. L., Sibanda, B. L., Montalvão, R. W., Brewerton, S., Chelliah, V., Worth, C. L., Harmer, N. J., Davies, O., & Burke, D. (2006). Structural biology and bioinformatics in drug design: Opportunities and challenges for target identification and lead discovery. Philosophical Transactions of the Royal Society B: Biological Sciences, 361(1467), 413-423. https://doi.org/10.1098/rstb.2005.1800

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doi = "10.1098/rstb.2005.1800",

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Blundell, TL, Sibanda, BL, Montalvão, RW, Brewerton, S, Chelliah, V, Worth, CL, Harmer, NJ, Davies, O & Burke, D 2006, 'Structural biology and bioinformatics in drug design: Opportunities and challenges for target identification and lead discovery', Philosophical Transactions of the Royal Society B: Biological Sciences, vol. 361, no. 1467, pp. 413-423. https://doi.org/10.1098/rstb.2005.1800

Structural biology and bioinformatics in drug design: Opportunities and challenges for target identification and lead discovery. / Blundell, Tom L.; Sibanda, Bancinyane L.; Montalvão, Rinaldo Wander et al.
In: Philosophical Transactions of the Royal Society B: Biological Sciences, Vol. 361, No. 1467, 2006, p. 413-423.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Structural biology and bioinformatics in drug design

T2 - Opportunities and challenges for target identification and lead discovery

AU - Blundell, Tom L.

AU - Sibanda, Bancinyane L.

AU - Montalvão, Rinaldo Wander

AU - Brewerton, Suzanne

AU - Chelliah, Vijayalakshmi

AU - Worth, Catherine L.

AU - Harmer, Nicholas J.

AU - Davies, Owen

AU - Burke, David

PY - 2006

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KW - High-throughput crystallography

KW - Multiprotein complexes

KW - Structural bioinformatics

KW - Structural biology

KW - Structure-based drug design

KW - Virtual screening

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U2 - 10.1098/rstb.2005.1800

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M3 - Article

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AN - SCOPUS:33646351764

SN - 0962-8436

VL - 361

SP - 413

EP - 423

JO - Philosophical Transactions of the Royal Society B: Biological Sciences

JF - Philosophical Transactions of the Royal Society B: Biological Sciences

IS - 1467

ER -

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

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Keywords

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