Virtual screening

From DrugPedia: A Wikipedia for Drug discovery

Virtual Screening is the process of screen large no. of molecule using in-silico methods. It involves the use of high-performance computing to analyze large databases of chemical compounds in order to identify possible drug candidates, and is a technology that complements current advances in high-throughput chemical synthesis and biological assay. It brings a more focused approach to HTS by using computational analysis to select a subset of compounds considered to be appropriate for a given receptor. Clearly, this strategy implies that some information is available regarding either the nature of the receptor binding site or the type of ligand that is expected to bind productively, or both. Virtual screening encompasses a variety of computational screens, from the simplistic to the sophisticated, and, hence, can usefully exploit different types of information describing the receptor.

Contents 1 Methods 2 Structure Based Screening 3 Ligand Based Screening 4 References

Methods

There are two methods for virtual screening.

1. Structure Based Screening
2. Ligand Based Screening

Structure Based Screening

Structure based screening is based on the method of docking of ligands molecule from chemical database with a known receptor/target molecule.

Ligand Based Screening

In this case first we build the 3-D structure of receptor molecule and calculate their pharmacophore properties like molecular weight,hydrophobicity etc. These properties is then used to search the database of chemical compound to filter such compounds that have comparable properties.

References

1) Waszkowycz B, Perkins TDJ, Sykes RA, Li J (2001). "Large-scale virtual screening for discovering leads in the postgenomic era". IBM Systems Journal 40 (2): 360-376.