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

Philos Trans R Soc Lond B Biol Sci. 2006 Mar 29;361(1467):413-23. 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.

Publication types

  • Review

MeSH terms

  • Computational Biology*
  • Drug Design*
  • Drug Evaluation, Preclinical*
  • Humans
  • Protein Conformation
  • Substrate Specificity