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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
www.giribio.weebly.com
3/21/2011
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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 4Girinath G. Pillai @ SN College, Chengannur
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Workflow
3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 5
Multidisciplinary field Chemistry
BioPhysics
Statistical Methods Thermodynamics
Algorithms
Programming
Datamining
Stereochemistry
Descriptors
ADME
Toxicity
CADD 3’D’s
Disease
Drug Inhibition
Drug Interactions
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CADD - Docking
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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
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Similarity Analysis
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Motif Identification
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Subcellular LocationPROTPARAM
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I, A Index
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Half-Life PeroidPROTPARAM
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Protein Surface ScanPocket Identification
Volume, Size, Residues
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Thank You
www.giribio.weebly.com
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