Structure-Based Virtual Screening.
Structure-based virtual screening (SBVS) is a computational approach used in the early-stage drug discovery campaign to search a chemical compound library for novel bioactive molecules against a certain drug target. It utilizes the three-dimensional (3D) structure of the biological target, obtained from X-ray, NMR, or computational modeling, to dock a collection of chemical compounds into the binding site and select a subset of these compounds based on the predicted binding scores for further biological evaluation. In the present work, we illustrate the basic process of conducting a SBVS with examples using freely accessible tools and resources.
Department of Biochemistry and Molecular and Cellular Biology, Georgetown University Medical Center, 3900 Reservoir Road, N.W., Washington, DC, 20057, USA. leonqli@gmail.com.
Qingliang
Q
Li
Department of Biochemistry and Molecular and Cellular Biology, Georgetown University Medical Center, 3900 Reservoir Road, N.W., Washington, DC, 20057, USA.
Salim
S
Shah
D001665:Binding Sites; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011487:Protein Conformation; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries; D012984:Software; D014584:User-Computer Interface; D064878:Web Browser; D057188:Workflow
D008024:Ligands; D054852:Small Molecule Libraries
AutoDock Vina; Drug discovery; Molecular docking; OpenBabel; UCSF Chimera; Virtual screening