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)
1. Structure based(known)
2. 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
1. Sampling
2. 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
A. 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.
B. 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.
C. 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-
1. force fluid scoring.
2. Emperical scoring funtions.
3. Knowledge –based scoring function

18. 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.

19. Thank you