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The computational techniques in drug discovery have drastically reduced the time and cost involved in drug development. The in-silico techniques have enhanced the understanding of molecular properties and the specific behavior of drug-receptor interaction at the molecular level. Hence, it is necessary to develop these skills and expertise in modern and sophisticated tools related to drug discovery.
The objective of this workshop is to orient the participant to the basic knowledge of drug design and provide hands-on training on Molecular Docking.
1. Protein structure database - PDB
2. Building molecules - Chemsketch
3. Molecular docking - Autodock
- Protein Preparation
- Ligand Preparation
- Grid generation
- Docking and Scoring
4. Analysis of docking results
5. Docked complex analysis - Pymol
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