title: Protein flexibility and computer-aided drug design.
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.
authors.affiliation: Howard Hughes Medical Institute, University of California, San Diego, La Jolla, California 92093-0365, USA.
authors.forename: Chung F
authors.initials: CF
authors.lastname: Wong
authors.forename: J Andrew
authors.initials: JA
authors.lastname: McCammon
mesh_terms: D019295:Computational Biology; D017076:Computer-Aided Design; D015195:Drug Design; D018583:Pliability; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D011506:Proteins