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Faculty Selected Works of Chung Wong
Article
Protein Flexibility and Computer-Aided Drug Design
Annual Review of Pharmacology and Toxicology (2003)
  • Chung F. Wong, University of California, San Diego
  • J. Andrew McCammon, University of California, San Diego
Link
Abstract
Although computational techniques are increasingly being used in computer-aided drug design, the effects due to protein flexibility are still ignored in many applications. This review revisits rigorous statistical mechanical methods for predicting binding affinity, discusses some recent developments for improving their speed and reliability, and examines faster approximate models for facilitating virtual screening and lead optimization.
Keywords
  • molecular dynamics simulations,
  • free energy calculations,
  • sensitivity analysis,
  • dynamic pharmacophore,
  • relaxed complex method
Disciplines
Publication Date
January 4, 2003
DOI
10.1146/annurev.pharmtox.43.100901.140216
Citation Information
Chung F. Wong and J. Andrew McCammon. "Protein Flexibility and Computer-Aided Drug Design" Annual Review of Pharmacology and Toxicology Vol. 43 Iss. 1 (2003) p. 31 - 45
Available at: http://works.bepress.com/chung-wong/49/