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Fri, 17 Feb
|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
17 Feb, 9:00 pm IST – 23 Feb, 10:00 pm IST
Online FDP [Live + Recordings]: CADD
Guests
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
17 Feb. 2023: Day 1 - Session 1: By Dr. Â Â 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, Â Â pdb)
18 Feb.  2023: Day 2 - Session  2: By Dr. Nikhil   Aggarwal, HOD [ACC]
Structure   based Drug Design (target-ligand docking)
- Online Database Exploration (PubMed, Â Â 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
19 Feb. Â 2023: Day 3 - Session 3: By Dr. Â Â 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.
20 Feb. Â 2023: Day 4 - Session 4: By Dr. Â Â 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 Â Â (binding analyser)
- Pdbsum   for visualising protein-ligand interactions
- Building   protein-ligand complex and visualization (publication standard)
21 Feb. Â 2023: Day 5 - Session 5: By Dr. Â Â 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
22 Feb. Â 2023: Day 6 - Â Session 6: By Dr. Â Â 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 Â Â software
- Protein-water interaction
- Preparation of files: Force field   and topology
- Simulation (Energy Minimization, Heating, Â Â NVT & NPT Equilibration, Production)
23 Feb. Â 2023: Day 7 - Session 7: By Dr. Â Â Nikhil Aggarwal, HOD [ACC]
- Analysis of results: Protein-Ligand Docking, Â Â 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