Current status of virtual screening as analysed by target class.
In silico virtual screening for drug discovery has become a hot topic in medicinal chemistry research during the last 5 years, growing from a largely academic pursuit concerned principally with validating the methods used, to a major early-stage technique for lead discovery in the pharmaceutical industry. In this review we highlight a few recent successes in ligand docking associated with virtual screening, paying particular attention to four major target classes of pharmaceutical interest (G Protein-Coupled receptors, nuclear hormone receptors, kinases, proteases). We also discuss some emerging trends in the field, some common limitations, and how they are being overcome.
Stoermer
Martin J
MJ
Centre for Drug Design and Development, Institute for Molecular Bioscience, University of Queensland, Brisbane, Qld 4072, Australia. m.stoermer@imb.uq.edu.au
D001665:Binding Sites; D019295:Computational Biology; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D008024:Ligands; D010447:Peptide Hydrolases / Q000737:chemistry / Q000378:metabolism; D010770:Phosphotransferases / Q000737:chemistry / Q000378:metabolism; D018160:Receptors, Cytoplasmic and Nuclear / Q000737:chemistry / Q000378:metabolism; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods* / Q000639:trends
D004791:Enzyme Inhibitors; D008024:Ligands; D018160:Receptors, Cytoplasmic and Nuclear; D043562:Receptors, G-Protein-Coupled; D010770:Phosphotransferases; D010447:Peptide Hydrolases