TY - JOUR
T1 - Protein Flexibility and Computer-Aided Drug Design
AU - Wong, Chung F.
AU - McCammon, J. Andrew
N1 - 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.
PY - 2003/1/4
Y1 - 2003/1/4
N2 - 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.
AB - 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.
KW - dynamic pharmacophore
KW - free energy calculations
KW - molecular dynamics simulations
KW - relaxed complex method
KW - sensitivity analysis
UR - https://www.annualreviews.org/doi/full/10.1146/annurev.pharmtox.43.100901.140216#XR89
U2 - 10.1146/annurev.pharmtox.43.100901.140216
DO - 10.1146/annurev.pharmtox.43.100901.140216
M3 - Article
VL - 43
JO - Annual Review of Pharmacology and Toxicology
JF - Annual Review of Pharmacology and Toxicology
ER -