3/21/2011

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 1

Girinath G. Pillai, Research Fellow

State Inter University Centre of Excellence in Bioinformatics
University of Kerala. Thiruvananthapuram

giribio@scientist.com
www.giribio.weebly.com

1
 3/21/2011

Why Insilico / CADD?

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 3

Intro
 Drug Discovery
 Drug Designing
 Drug Delivery

 Drug design is an iterative process

 chemist identifies a compound that displays
 an interesting biological profile and
 ends when both the activity profile and
 the chemical synthesis of the new chemical entity are optimized.

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 4

2
 3/21/2011

Workflow
 Multidisciplinary field
 Chemistry
 BioPhysics
 Statistical Methods
 Thermodynamics

 Algorithms
 Programming

 Datamining
 Stereochemistry
 Descriptors
 ADME
 Toxicity

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 5

CADD
 3’D’s
 Disease
 Drug Inhibition
 Drug Interactions

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 6

3
 3/21/2011

CADD - Docking

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 7

Target – How & Why?

 Similarity Analysis
 Motif Identification
 Subcellular Location
 Instability Index
 Aliphatic Index
 GRAVY
 Half Life Period
 Protein Surface Scan
 Secondary Structure Analysis
 Modelling & Simulation
 Electrostatic Analysis
3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 8

4
 3/21/2011

Similarity Analysis

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 9

Motif Identification

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 10

5
 3/21/2011

Subcellular Location
PROTPARAM

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 11

I, A Index

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 12

6
 3/21/2011

Half-Life Peroid
PROTPARAM

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 13

Protein Surface Scan

Pocket Identification

Volume, Size, Residues

3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 14

7
 3/21/2011

Thank You

www.giribio.weebly.com
3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 15