BANGALORE UNIVERSITY | 3 Day Workshop in Drug Discovery & Molecular Simulations

Aug 17, 2018 09:30 AM - Aug 19, 2018 05:00 PM

Bangalore University, Jnanbharathi Campus,


Tickets are not available


BioDiscovery Group, India in collaboration with Department of Life Sciences, Bangalore University, Bangalore will conduct 3 day training cum workshop on Drug Discovery Technology entitled Drug Discovery Technology | A Molecular Modeling, Simulations & Dynamics Approach. This 3 day, hands-on training course will focus on the use of efficient technologies used in Structure based drug design and Molecular Simulations & Dynamics and the focus will be on the how the structural data can be used in molecular modeling to design lead molecules based on the structural features of the active site that can lead to design of new molecules which can be drugs and have good target potency. 

Practical approach in Molecular Modeling Dynamics & Simulations | Insights of Computational Biophysics will highlight this powerful computational technique and provide hands on practical experience on this technique. After lecture and discussions, participants will learn how to model a biological molecule such as a particular protein, solvate the protein, run minimization, equilibration and protein simulation and analyze the simulations.


  • Introduction of Drug Discovery Technology
  • Science involved in disease target identification
  • Virtual screening
  • In-silico generation of ligands
  • Conversion of .mol files to .pdb files
  • Protein optimization & Energy Minimization
  • Molecular Docking
  • Creation of Grid Parameter & Dock Parameter files
  • Running autogrid & autodock Algorithm
  • Selection of inhibitors on the basis of binding energies(delta G) and Lipinski's Rule of 5
  • Creating docking complex
  • Structure Analysis- Protein & ligand complex
  • Prediction of Molecular Properties
  • Prediction of Bioactivity
  • Drug Likeness
  • Bioavailability, ADME & Toxicity
  • Introduction to DNA, RNA & Protein
  • Different Structures of Proteins
  • Introduction to Different DATABASES
  • Making a protein structure file.
  • Solvating the protein in a water box- parameter generation for the protein or the small molecule
  • Adding ions to the solvated protein.
  • NAMD configuration file.
  • Minimization & equilibration.
  • Simulations parameters and running the simulations.
  • Analysis of the simulations.


  • ChemSketch
  • OpenBabel
  • MGL Tools
  • Cygwin
  • UCSF Chimera
  • Molinspiration & ACD iLabs
  • Mol Soft
  • ACD iLabs
  • VMD
  • NAMD


WHO SHOULD ATTEND With basic knowledge in Life Science and Drug Design that would like to receive a comprehensive overview or refresher on the Drug Discovery Technology the target audience comprises Student & Faculty: Bachelor, Masters, PhD, students as well as Faculty and Professors from Microbiology, Biochemistry, Biotechnology, Immunology, Pharmacy, Pharmaceutical Chemistry, Biomedical Technology, Genetics, Bioinformatics, Plant Science and Life Sciences. Professionals: Biotechnology, Bioinformatics and Pharmaceutical scientists from industry, academia and regulatory agencies. Hands-on exercises will be performed individually using software tools (no prior experience required).

Chairperson and Convener:  
Department of Life Sciences, 
Jnana Bharathi Campus, 
Bangalore University, Bengaluru. 

Organizing Secretary: 

Dr Uday J, Dr. T P N Hariprasad,  
Dr. B.M. Prabhu 

Department of Life Sciences, 
Psychology Building, 
Jnana Bharathi Campus, Bangalore University, 
Bengaluru-560056 Tel: 080 22961923 
eMail: OR 




Material Lunch & Refreshment 

T & C:

  • Only Windows OS is required for training & software installation.
  • While buying the ticket choose the right category of registration in which you fall, as the category in which you register, you will get certificate of that ONLY.
  • If you register under wrong category then your registration will be invalid and NO REFUND WILL BE MADE IN THIS CASE. This is your mistake and the company is not responsible for it.
  • Once you register we will send you Welcome email 5 days prior to the event. This email will have all detail of files, software, etc.
  • You need to follow the instructions in the welcome email and prepare your system accordingly.
  • If you do not turn up for training session on any day then NO CERTIFICATE WILL BE AWARDED TO YOU.
  • No refund will be made in any case.

Bangalore University, Jnanbharathi Campus,


BANGALORE UNIVERSITY | 3 Day Workshop in Drug Discovery & Molecular Simulations

Tickets are not available

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