Drug Design Workshop: Molecular Docking with AutoDock (DDW-2022-1)

Contribution List

1. Introduction to Structure Based Drug Design (SBDD)

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

12/02/2022, 09:00

Lecture Session

This lecture will cover in-silico virtual screening in general and with Structure Bases Drug Design. How this is helpful in Drug Discovery Development Pipeline?

2. Lecture by Dr. Murugesan Sankaran

Murugesan Sankaran (Birla Institute of Technology and Sciences, Pilani)

12/02/2022, 10:00

Lecture Session

A case study

3. Where and how to start?

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

12/02/2022, 11:15

Lecture Session

This lecture is designed to provide information on how to get start with practicing of molecular docking. Hardware and Software requirements, list of websites useful for the preparation for docking and a general molecular docking protocol.

4. Hands-on Session 1

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

12/02/2022, 14:00

Hands-on Session

Protein Preparation
Ligand Preparation
Docking Preparation

5. Lecture by Dr. Senthilraja A

Senthilraja A (Indian Institute of Technology (BHU), Varanasi)

13/02/2022, 09:00

Lecture Session

A case study

6. Discussion Session

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

13/02/2022, 10:00

Group Discussion

7. Hands-on Session 2

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

13/02/2022, 10:30

Hands-on Session

Running AutoDock
Analysis of Docking Results

8. Hands-on Session 3

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

13/02/2022, 13:30

Hands-on Session

Preparing complex for further analysis (UCSF Chimera)
Generting 2D-interaction plots using LigPlot+

9. Discussion Session 2

Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)

13/02/2022, 16:00

Group Discussion