SureshKumar's Bioinformatics Blog

I am Suresh Kumar Sampathrajan. I have completed my PhD degree in bioinformatics from the University of Vienna, Austria in the year 2010. If you want to know more about me and my research,please click the menus at the top.

I have started this bioinformatics blog mainly for undegraduate and postgraduate students of bioinformatics. This blog will serve as an open resource material for the students and for those who wish to know about bionformatics. This blog contains video tutorials, tips, bioinformatics software downloads, articles on bioinformatics and career opportunities.

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.

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