Jahnawi.CH*, V. Vinodini, S. Ananda Kumar
Vellore Institute of Technology, School of advanced sciences, School of computing science and engineering, Vellore, 632014, TamilNadu
Received: 02 May 2014, Accepted: 27 September 2014, Published Online: 15 December 2014
There is rapid increase in rate of identification of novel therapeutic targets and characterization of compounds 3Dstructures. There is continuous development in computational screening methods and enhanced as acceptable and complementary choices to high-throughput biochemical compound screening (HTS). Currently majority of drug candidates had headway have been found through HTS methods. Virtual Screening, High-throughput docking and pharmacophore based searching algorithms are acquiring acceptance and evolving into appropriate tools for major source of lead molecules in drug discovery. In the pharmaceutical industry, receptor-based virtual screening has become a viable source of novel leads. In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are identified using computer programs to predict their affinity to a target receptor. It is necessary to have proper understanding about the spatial and energetic criteria accounting for protein–ligand binding. The concepts and conditions to carry out VS are discussed in this paper. Target selection, analysis and preparation are explained, and also determinants about the compilation of candidate ligand libraries.
Keywords: Virtual screening- Target and Database preparation- Scoring- Post analysis