About Course:

This course is oriented toward drug discovery and development using computational methods. This training program will enhance the ability of Students/Researchers to generate a novel hypothesis for drug discovery. Areas to be covered in this course include theoretical and practical aspects of drug target identification, ligand library preparation, homology modeling, molecular docking, molecular dynamics (MD) simulation, and other associated computational and modeling techniques used in drug research and development. This course includes practical/ hands-on sessions through selected software modules.

Training Sessions :

• Drug Target Identification and structure downloading (Protein data bank (PDB))

• Drug/Ligand library preparation

• Homology modeling of the drug target (If target structure not available)

• Homology model validation via selected methods (SwissModel)

• Protein and ligand preparation for molecular docking study using AutoDock tool

• Molecular docking result analysis and dock pose visualization (Pymol/Chimera)

• ADME/T analysis of top binding energy showing ligand toward the target

• Molecular dynamics (MD) simulation study and analysis (GROMACS)

• MD simulation trajectory analysis and plot generation (RMSD, RMSF, SASA, Radius of gyration (Rg), and H-bond analysis)

Important Notes:

1. Training Mode: Online

2. Trainers : Highly Experienced Industry Professionals.

3. More interactive class

4. Training participation E-Certificate will be provided at the end of the training.

5. Queries/support even after training will be encouraged through forum.

6. Please feel free to ask if any further information required.

Instructor : Dr Aqib Sarfaraz