Virtual screening strategies and applications

virtual screening and docking

1. Virtual screening strategies and applications Prepared by Ashish kumar ( B.Tech )final year Department of Biotechnology DR.AITH KANPUR UP, 208024

2. Outline Virtual Screening Definition Strategies ligand based(unknown) Structure based(known) Molecular docking Applications

3. DEFINITION Virtual screening( VS ) These is a computational technique (computer)based used in drug discovery to search libraries of small molecules in order to identify ,those structures which are most likely to bind to a drug target ,typically a protien recepter or enzyme.

4. Virtual screening structure

5. protocol

6. drug development and design This process of drug development aims , these are identification of compound with pharmacological , interest to assist in the treatment and ultimatly to improve the quality of life. The compound used in pharmacology are mainly small organic molecules ( ligand ) which intaract with specific bio-molecules ( recepter /targets). Physico -chemical according to a particular protocol into large collection are libraries.

7. High thouthput screening( hts ) Experimentally identification of small molecules desired activity can be achieved by called (HTS). An alternative to experimentally ( HTS )or ( VS ) ,which has become a standard total in medicinal chemistry. Note –virtual screening use computer power ,to test large sets of chemical compound in few day at low cost

8. High thouthput screening structure

9. A perfect drug human ( adme and lipinski rule of five)methods

10. Lipinski’ s’ rule five In the rule is drug discovery setting ,the rule of five predicts that poor absorption or permeation is more likely when there are more than five ( H-bond ) donors,10 H-bond accepter ,the molecular weight is greater than 500 and calculated Log P(C log P) is greater than 5

11. molecular docking drug design Molecular docking helps to predict ligands based recepters . This method studies of binding mode and protien of the ligands in a protien ’ s’ binding site These molecular docking main two type Sampling scoring

12. MOLECULAR DOCKING Molecular docking is a key tool in structural molecular biology and computer-assisted drug design Aim is to optimized conformation for both receptor and ligand and the relative orientation between protein and ligand such that the free energy of the overall system is minimized

13. Structures base docking 1d,2d 3d fingerprints

14. Molecular docking used software name and system name

15. 1- sampling Geometry based method -divide the binding cavity and also the ligand to set of sphere ,then the software combines position of ligand - spheres and cavity to cavity. Hash function-transfer information about ligand receptor to a hash key ,in the second recognition step hash key are method and best combinations are evulated . These are more type of sampling.

16. 2-scoring Definition scoring is sometimes presented as seperted method of structures –based drug design. . But it is irreplaceble part of moleculer docking ,in the docking approches ,it is the second phase. These are many phase- force fluid scoring. Emperical scoring funtions . Knowledge –based scoring function

17. appllications Targeted drug delivery can be used to treat many disease ,such as the cardiovascular disease of diabetes. However the most important application of targeted drug delivery is treat cancer tumors.

18. Thank you