Use of an induced fit receptor structure in virtual screening.
Structured-based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand-induced receptor movement in order to obtain high enrichment factors. We present a novel protein-ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein-ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.
Sherman
Woody
W
Schrödinger Inc., 120 West 45th Street, 32nd Floor, New York, NY 10036, USA.
Beard
Hege S
HS
Farid
Ramy
R
D030562:Databases, Protein; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship
D008024:Ligands