Importance of computational methods, how to use, why to use and how not to use.

1. 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

2. 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. 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

4. 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

5. 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

6. 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

7. 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

8. 3/21/2011
Thank You
www.giribio.weebly.com
3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 15
8