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Thu, 06 Apr

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Online FDP [Live + Recordings]: CADD

7-Days Online FDP/Workshop 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]

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7-Days Online FDP/Workshop on "Computer Aided Drug Design" |Hands-on-Training| |CADD|
7-Days Online FDP/Workshop on "Computer Aided Drug Design" |Hands-on-Training| |CADD|

Time & Location

06 Apr, 9:00 pm IST – 12 Apr, 10:00 pm IST

Online FDP [Live + Recordings]: CADD

Guests

About the event

Detailed Day wise Schedule

6 Apr. 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)

7 Apr.  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

8 Apr.  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.

9 Apr.  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)

10 Apr.  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

11 Apr.  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)

12 Apr. 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 hours

    FDP: Computer Aided Drug Discovery

    online

Tickets

  • Female Participant

    7-Days FDP: Computational Chemistry Workshop (CADD) 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.

    ₹1,000.00
    +₹25.00 service fee
  • Participant: Indian National

    7-Days FDP: Computational Aided Drug Design (CADD) 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
  • Participant: International

    7-Days FDP: Computater Aided Drug Design (CADD)

    ₹4,200.00
    +₹105.00 service fee

Total

₹0.00

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