Centre for Health Science and Technology (CHeST), JISIASR Kolkata organized a virtual workshop entitled “Early Steps to Design a Drug: Introducing Molecular Modeling & Docking” on 24-25 May, 2021. Most of the attendees were students pursuing their graduation or post-graduation in different branches of Life Sciences, Physics, Chemistry and Biotechnology from various national universities as well as internal students of CHeST, JISIASR attended this programme. They learnt how to draw a protein molecule and how to predict protein three dimensional structures from its primary sequence using different computational methods. Students performed hands-on session on protein homology-modelling using SWISS-MODEL web server and executed the validation of the three-dimensional models constructed by them.

Biological Workshop 1

Hands-on session on homology-modelling

Biological Workshop 2
Lecture session on prediction of protein 3D structures using various in-silico methods


Students also attended lecture on molecular dynamics simulation, followed by a hands-on session on the same.

Biological Workshop 3

Lecture session on Energy minimization

Biological Workshop 4
Hand-on session on how to carry out simulation


Having an overall idea of drug designing using various computational tools and learning molecular docking as an essential step for drug designing, using different freely available web-servers and softwares, were also a part of this workshop.

Biological Workshop 5

Lecture session on drug designing using various computational tools

Biological Workshop 6
Hands-on session on molecular docking using Hex 8.0.0


The students also attended an exciting talk on ‘Virtual Molecular Sculpting for Realistic insights into Biology: Principles and Applications’ by the keynote speaker Prof. Shubhra Ghosh Dastidar from Bose Institute, Kolkata.

Interested to join our program? Please visit https://jisiasr.org/centre-for-health-science-technology/ or email at biosymp@jisiasr.org