The document discusses in silico drug design and computer-aided drug discovery (CADD). It describes drug design as an iterative process involving chemistry, biophysics, and other fields. The workflow involves algorithms, programming, data mining, and other techniques. CADD techniques include modeling disease, drug inhibition, and drug interactions in 3D. Specific CADD techniques discussed include docking, similarity analysis, motif identification, subcellular location prediction, stability and solubility indices, half-life prediction, protein surface scanning, and secondary structure analysis for target identification and modeling.

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
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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 Girinath G. Pillai @ SN College, Chengannur 4
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Workflow
 Multidisciplinary field
 Chemistry
 BioPhysics
 Statistical Methods
 Thermodynamics
 Algorithms
 Programming
 Datamining
 Stereochemistry
 Descriptors
 ADME
 Toxicity
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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 Location
PROTPARAM
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I, A Index
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Half-Life Peroid
PROTPARAM
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Protein Surface Scan
Pocket Identification
Volume, Size, Residues
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8. 3/21/2011
Thank You
www.giribio.weebly.com
3/21/2011 1:05 PM Girinath G. Pillai @ SN College, Chengannur 15
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