Basic Training on Structure Based Drug Design April 2019

The contribution of Computational Methodologies to Drug Discovery & Development is no longer a matter of dispute and at present days the world’s major pharmaceutical and biotechnology companies using the Computational Designing Tools for the purpose of new discovery and development.
Computer Aided Drug Design (CADD) is useful for the generation of effective drug agents (inhibitor) against disease (target). As a result of CADD, a large number of candidate drugs have been developed till now. This method provides the data set for development of Computational Models, for Virtual Screening and prediction of biological activity of the new drug to be developed in the near future. These Computational Models also reduce the number of candidate molecules that needs to synthesized and tested, reducing both cost and time in the process of Drug Development.
To fulfill this objective, Molecular Modeling and Drug Design Laboratory (MMDDL), BCSIR Chittagong is currently going to organize a three days long training, dated from April 23 – 25, 2019 on computer-aided drug design & development with the theme of “Basic Training on Structure Based Drug Design”.
This Computer-Aided Drug Design training will cover all the necessary computational techniques used in the field of Drug Discovery, supplying a basic level of knowledge of this research field. This training will be divided into theoretical and practical lessons followed by training-based assessment test and will also allow the participants to independently develop their own computational knowledge by joining with us under our regular project.

Training Content

Learn how to utilize computational chemistry specifically to identify, refine, and design inhibitors. Also learn how computational methods are used in the drug discovery process; why drug-receptor interactions are important to drug efficacy; how to identify and design specific, more effective enzyme inhibitors and receptor antagonists; chemo-informatics; in-silico screening; and ADME/T profiling.

Hands on Training

Ligand Design

  • Structure drawing and 3D modeling.

Computational Chemistry and Quantum Mechanics

  • Optimization and characterization of molecules by molecular mechanics (MM), semi-empirical and quantum mechanics (QM) theories
  • Methods: Force fields, Semi-empirical, ab-initio, Density Functional Theory, and analysis of the results

Structure Based Drug Design

  • Molecular Recognition
  • Molecular docking: Preparation, execution and analysis of the results.
  • Virtual screening: Preparation, execution and analysis of the results.

Molecular Modeling and Molecular Mechanics

  • Non-bonded Interaction Potential
  • Energy Minimization Methods
  • Conformational Searching
  • In-silico ADME/T studies: ADME/T screening of compounds using various online and offline tools and their interpretation.
  • Homology Modeling of proteins: Preparation, execution, analysis, refinement and validation of the results.


  • BSc [Honors] 3rd-4th Year/Masters
  • B. Pharm, M. Pharm, MBBS, MD, BE/ B. Tech, ME/ M. Tech etc.
  • Bachelor’s in Biotechnology, Microbiology, Bioinformatics, Life sciences, Biochemistry, Zoology, Botany and related discipline.
  • Young Professional in Pharmacy/ Biotechnology & Genetic Engineering/ Biochemistry/ Biological Sciences/ Public Health/ Chemistry/ Biophysics/ Physicians.
  • Final year students of the above courses as a part of fulfilling their project work.
  • Students looking for Research opportunities abroad.
  • Research Scholars in any areas of life & chemical sciences.
  • Postgraduates with specialization in any of the areas of molecular biology, genetics, microbiology, structural biology, genetics, chemistry, physics, statistics and biotechnology.

Accommodation Facilities:

Accommodation facilities will be provided for those participants from outside of Chittagong. However, participant should bear the cost by own.

PC Requirements

OS: Windows 7-10

Processor: 64-bit (x64 based) i3 – later

Please bring your mouse and laptop charger along with you.

Software Installation

Software Installation (22nd April 2019, Monday) 9:00 am – 2:00 pm


  • Please confirm your software installation within mentioned date above. We can’t provide any software later.
  • The registration process will be closed when all seats are filled up before deadline.