Virtual screening structure-based

Structure-based virtual screening is fundamental to the field of computer-aided drug design. It entails docking and scoring of libraries of small molecules to 

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Table 10.4-5. Recent successes of structure-based virtual screening approaches.

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PF1BVS Pharmacophore-based virtual screening SBVS (Protein) Structure-based virtual screening... 

Molecular docking (structure-based virtual screening) on the basis of a target protein structure, ligand molecules that bind to the active site of the target are searched for. 

The use of structure-based virtual screening toward novel nuclear hormone receptor antagonists was described by Schapira et al. [263]. As only X-ray structures of ligand binding domains of agonist-bound nuclear receptors with exception of the antagonist-bound estrogen receptor-a are available, the authors constructed an inactive ... 

Fig. 4.6 Example for successful structure-based virtual screening to identify submicromolar tRNA-guanine transglycosylase (TGT) inhibitors based on X-ray structures ofweaker ligands.

Binding site characteristics in structure-based virtual screening evaluation of current docking tools. 

Fig. 6. Chemotype enrichment rates using a variety of structure-based virtual screening algorithms and constraint settings for CDK2. DOCK search incorporating target class critical pharmacophore constraints denoted by the mark. Adapted from ref. 70.

E., O Neill, A., Hine, H., Burton, M. S., Voigt, J. H., Abagyan, R A., Bayne, M. L., Monsma, F. J., Jr. (2008) Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. J Med Chem 51, 581-588. 

Brozic, P, Turk, S., Lanisnik Rizner, T., Gobec, S. (2009) Discovery of new inhibitors of aldo-keto reductase 1C1 by structure-based virtual screening. Mol Cell Endocrinol 301,245-250. 

Park, H., Bhattarai, B. R, Ham, S. W., Cho, H. (2009) Structure-based virtual screening approach to identify novel classes of PTP1B inhibitors. Eur JMed Chem 44, 3280-3284. 

Cavasotto, C. N., Orry, A. J. (2007) Ligand docking and structure-based virtual screening in drug discovery. Curr Top Med Chem 7,1006-1014. 

Waszkowycz, B. (2008) Towards improving compound selection in structure-based virtual screening. Drug Discov Today 13, 219-226. 

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