|Scientific Organization Pioneering in Computational Science Research|
+91 97909 69349
Mon, 02 Jan
|Online FDP [Live + Recordings]: CADD
7-Days Online Faculty Development Program on Computer Aided Drug Design (Hands-on-Training) |CADD|
Speaker: Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Chemistry Studies], Ph. D. [IIT Madras], M.Sc. & B.Sc. [Delhi University]

Time & Location
02 Jan, 9:00 pm IST – 08 Jan, 10:00 pm IST
Online FDP [Live + Recordings]: CADD
About the event
- Download complete brochure by clicking here.
- Daily 1.0 Hr session for 7 Days.
- Recordings will be shared after every Live session.
Detailed Day wise Schedule
2 Jan. 2023: Day 1 - Session 1: By Dr. Nikhil Aggarwal, HOD [ACC]
- Introduction to Bioinformatics, Role of Pharmacology in Drug Discovery CADD, Overview of the process of drug discovery
- CADD Software Tools Installation
- Understanding file formats (sdf, mol, pdb)
3 Jan. 2023: Day 2 - Session 2: By Dr. Nikhil Aggarwal, HOD [ACC]
Structure based Drug Design (target-ligand docking)
- Online Database Exploration (PubMed, PubChem, RCSB-PDB, etc.)
- Introduction to Structure based Drug Design and process layout of Docking
- Comparative modelling of protein (Homology modelling)
- Thermodynamical criteria
- Molecular Docking using Autodock vina/Autodock Tools/PyRx (For docking of multiple ligands)
- Protein file preparation: removal of side moieties, repairing of polypeptide chains, Docking studies: Protein structure input file preparation: removal of water, polar hydrogens, charge neutralization
4 Jan. 2023: Day 3 - Session 3: By Dr. Nikhil Aggarwal, HOD [ACC]
- Ligand file preparation: polar hydrogens, charge neutralization, labelling of aromatic carbons and rotationable bonds
- Setting grid parameters and Docking parameters: Blind docking vs site-specific docking, saving grid dimensions
- Setting and executing the calculation.
5 Jan. 2023: Day 4 - Session 4: By Dr. Nikhil Aggarwal, HOD [ACC]
- Docking analysis: Understanding how drugs function at the molecular level.
- Based on binding energy, Hydrogen bond interactions, electrostatic interactions, hydrophobic interactions, etc.)
- BINANA (binding analyser)
- Pdbsum for visualising protein-ligand interactions
- Building protein-ligand complex and visualization (publication standard)
6 Jan. 2023: Day 5 - Session 5: By Dr. Nikhil Aggarwal, HOD [ACC]
Molecular Dynamics(MD) Simulation
- Introduction to Molecular Dynamics Simulations and related input parameters
- Basic Principles of Molecular Dynamics Simulations (Non-bonded interactions, Bonding Potentials, Force fields)
- Molecular Dynamics Simulation using GROMACS/VMD-NAMD
- Installation of softwares required for simulations
7 Jan. 2023: Day 6 - Session 6: By Dr. Nikhil Aggarwal, HOD [ACC]
- Definition of molecular structures
- Understanding configuration files
- Protein structure Determination (Topology File) 2D and 3D Surface mapping using Molecular Simulation via GROMACS software
- Protein-water interaction
- Preparation of files: Force field and topology
- Simulation (Energy Minimization, Heating, NVT & NPT Equilibration, Production)
8 Jan. 2023: Day 7 - Session 7: By Dr. Nikhil Aggarwal, HOD [ACC]
- Analysis of results: Protein-Ligand Docking, visualization of molecular dynamics via VMD.
Salient Features:
- Eligibility: Candidate must have knowledge of science (not less than under-graduation level)
- FDP will be taken via online mode: Platform-Zoom
- Registered candidates can submit a short report (template will be provide) for further screening
- E-certificates will be provided to all registered participants
- Training will be provided on Windows Operating system
- Programming and coding knowledge is not required for above FDP.
- Lecture Mode: English
Schedule
145 hoursFDP: Computer Aided Drug Discovery
online
Tickets
Price
Quantity
Total
Registration: Morning Batch
₹1,500.00
+₹37.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM) Step1: Click on + icon then Click on Checkout option below Step2: Enter your Details then Tick on Terms and Conditions/policy Step3: Submit Fees via Netbanking, UPI, Debit and Credit card. Step4: Check Email inbox for receipt.
₹1,500.00
+₹37.50 service fee
0₹0.00
Registration: Evening Batch
₹1,500.00
+₹37.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM) Step1: Click on + icon then Click on Checkout option below Step2: Enter your Details then Tick on Terms and Conditions/policy Step3: Submit Fees via Netbanking, UPI, Debit and Credit card. Step4: Check Email inbox for receipt.
₹1,500.00
+₹37.50 service fee
0₹0.00
[Morning] International
₹2,500.00
+₹62.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM)
₹2,500.00
+₹62.50 service fee
0₹0.00
[Evening] International
₹2,500.00
+₹62.50 service fee
7-Days FDP: Computational Chemistry Workshop (CCM)
₹2,500.00
+₹62.50 service fee
0₹0.00
Total
₹0.00