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