Virtual Screening

Virtual screening is a technology that is gaining increasing use in drug discovery. It is seen as a complementary approach to experimental screening. There are many tools available for performing these computational analyses and broadly speaking they can be categorized as being either ligand-based or receptor based.

For ligand-based methods, the strategy is to use information provided by a compound or set of compounds that are known to bind to desired target and to use this to identify other compounds in the corporate database or external databases with similar properties. This can be done by a variety of methods, including similarity and substructure searching, pharmacophore matching or 3D shape matching.

For receptor-based methods involves explicit molecular docking of each ligand into the binding site of the target, producing a predicted binding mode for each database compound, together with a measure of the quality of the fit of the compound in the target binding site. This information is the used to rank the compounds with a view to selecting and experimentally testing a small subset for biological activity.