Methods for Virtual Screening of GPCR Targets: Approaches and Challenges.
Virtual screening (VS) has become an integral part of the drug discovery process and is a valuable tool for finding novel chemical starting points for GPCR targets. Ligand-based VS makes use of biochemical data for known, active compounds and has been applied successfully to many diverse GPCRs. Recent progress in GPCR X-ray crystallography has made it possible to incorporate detailed structural information into the VS process. This chapter outlines the latest VS techniques along with examples that highlight successful applications of these methods. Best practices for increasing the likelihood of VS success, as well as ongoing challenges, are also discussed.
['Cross|Jason B|JB|']
D055808:Drug Discovery D008024:Ligands D008958:Models, Molecular D062105:Molecular Docking Simulation D056004:Molecular Dynamics Simulation D011485:Protein Binding D043562:Receptors, G-Protein-Coupled D057188:Workflow
Virtual screening Data fusion Data mining Fingerprint similarity G protein-coupled receptor Homology modeling Machine learning Molecular docking Pharmacophore search Shape search