Virtual screening ppt

molecular modelling

1. Molecular modelling VIVEK YADAV DPSRU DELHI

2. Molecular modelling Molecular modelling  encompasses all methods, theoretical and computational, used to  model  or mimic the behaviour of  molecules . The methods involves- C omputational drug design computational biology   materials science  

3. Virtual screening Virtual screening  ( VS ) is a computational technique used in  drug discovery  to search libraries of  small molecules   Identify those structures which are most likely to bind   drug target   protein   receptor enzyme .

4. Virtual screening The virtual screening approach for docking small molecules into a known protein structure Virtual screening is a process of automatic evaluation of very large libraries of chemical compounds and chemical structures and software in order to determine possible drug candidates. The use of complementary experimental and informatics techniques increases the chance of success in many stages of the discovery process.

5. Virtual screening ADVANTAGES Virtual screening technique for the discovery of lead compounds advantages – reliable, cost-effective time-saving delivering new drug candidates increases the chance of success (complementary experimental and informatics techniques)

6. Virtual screening methods Methods Ligand-based Structure-based Hybrid methods

7. Virtual screening Ligand-based method Pharmacophore Models ligands that binds to a receptor, a model of the receptor can be built by exploiting the collective information contained in such set of ligands . Ligand A candidate ligand can then be compared to the pharmacophore model to determine whether it is compatible with it and therefore likely to bind . Ligand-based Virtual Screening use 2D chemical similarity analysis method. A popular approach to ligand-based virtual screening is based on searching molecules with shape similar to that of known actives, as such molecules will fit the target's binding site and hence will be likely to bind the target.

8. Virtual screening structure -based method D ocking of candidate ligands into a protein target Dock score/energy profile

9. APPLICATION M olecular docking To develop accurate models that could help in the drug design of biologically active compounds Helps in determining the important features of structures. Docking and analysis, SBDD and LBDD Homology design, to understand structure of protein Design the pharmacophore Understand the enzyme mechanism.