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Indian Institute of Technology Madras

Computer Aided Drug Design

Indian Institute of Technology Madras and NPTEL via Swayam

This course may be unavailable.


Drug discovery and development is a time consuming and expensive process., taking about 10 years and costing about US 1.0 B dollars. Several candidates that enter clinical trials fail because of several reasons. Computer assisted drug design can speed up the process, reduce surprises and predict the properties, thereby reduce the cost of R&D. The course will cover structure and target based design, molecular modeling, quantum mechanics, drug likeness properties, QSAR and pharmacokinetic and dynamics using several softwares that are freely available. INTENDED AUDIENCE :Biotech/Pharmaceuticals/Bioinformatics /Chemistry and allied programmes and research scientists in biotechnology and pharma industries and clinicians/medical practioners PREREQUISITES : Prior knowledge of biochemistry, bioinformaticsINDUSTRY SUPPORT : Pharmaceutical industries/Biopharma/biotech


Week 1: Introduction to drug discovery
Week 2: Structure and property
Week 3: ADME-rules
Week 4: Force field/MM/QM
Week 5: Boundary conditions/Conformation
Week 6: QSAR/Pharmacophore
Week 7: Enzymes/proteins structures/docking
Week 8: PK/PD

Taught by

Prof. Mukesh Doble



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