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.
Schrödinger Inc., 120 West 45th Street, 32nd Floor, New York, NY 10036, USA.
Woody
W
Sherman
Hege S
HS
Beard
Ramy
R
Farid
D030562:Databases, Protein; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship
D008024:Ligands