Virtual database screening

These results were used to screen a virtual database of primary amine fragments to enhance binding affinity in the P3 pocket using a related scaffold as shown in Figure 9.15. The virtual screening was quickly accomplished through Merck s in-house web-based tools described in Section 9.6 and was in fact a test of these tools. 

Pan, Y., Huang, N., Cho, S. and MacKerell, A.D., Jr (2003) Consideration of molecular weight during compound selection in virtual target-based database screening. J. Chem. Inf. Comput. Sci., 43, ici-m. 

Langer T, Hoffmann RD, Bachmair F, Begle S. Chemical function based pharmacophore models as suitable filters for virtual 3D database screening. J Mol Struct Theochem 2000 ... 

Figure 11.1 Ligand-based virtual screening methods. Exemplar computational methods for database screening are shown subdivided into techniques that...

Virtual screening allows the scope of screening to be extended to external databases. When this is done, increasingly diverse hits can be identified. The application of virtual. screening techniques before or in parallel with HTS hclp.s to reduce the assay-to-lcad attrition rate observed from HTS. In addition, virtual screening is faster and less expensive than experimental synthesis and biological testing. 

Jorissen RN, Gilson MK. Virtual screening of molecular databases using a Support Vector Machine. J Chem Inf Model 2005 45 549-61. 

Virtual screening uses computational docking methods to assess which of a large database of compounds will fit into the unliganded structure of the target protein. Current protocols and methods can, with up to 80% success, predict the binding position and orientation of ligands that are known to bind... 

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