Basic Training on Structure Based Drug Design July 2018

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 July 03 – 05, 2018 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 ADMET studies: ADMET 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.

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 charger along with you.

Training Schedule

Software Installation (2nd July, Monday) 9:00 am – 5:00 pm
NB: Please confirm your software installation within mentioned date above. We can’t provide any software later.

Day-1 (3rd July, Tuesday)
Time Title Resourceful Person
8.30am-8.55am Inauguration Ceremony
9.00am-10.45am Next Generation Drug Design and Discovery-Designing Drugs by Computer Rationally S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
10.45am-11.00am Tea Break
11.00am-1.00pm Quantum Mechanics and Molecular Structures Md. Junaid
Research Assistant, MMDDL, BCSIR Laboratories
1.00pm-2.00pm Lunch Break
2.00pm-3.30pm Quantum Mechanics and Molecular Structures (Continued) Md. Junaid
Research Assistant, MMDDL, BCSIR Laboratories
3.30pm-3.45pm Tea Break
3.45pm-5.00pm Quantum Mechanics and Molecular Structures (Continued) Md. Junaid
Research Assistant, MMDDL, BCSIR Laboratories
Day-2 (4th July, Wednesday)
9.00am-10.45am Basic Theory and Overview of Structure Based Drug Design (Part-1) S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
10.45am-11.00am Tea Break
11.00am-1.00pm Molecular Mechanics in Biology: From Structure to Function Raju Dash
Research Assistant, MMDDL, BCSIR Laboratories
1.00pm-2.00pm Lunch Break
2.00 pm-3.45pm Molecular Mechanics in Biology: From Structure to Function (Continued) Raju Dash
Research Assistant, MMDDL, BCSIR Laboratories
3.45pm-4.00am Tea Break
4.00pm-5.00pm Assessment Raju Dash
Research Assistant, MMDDL, BCSIR Laboratories
Day-3 (5th July, Thursday)
9.00am-10.00am Basic Theory and Overview of Structure Based Drug Design (Part-2) S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
10.00am-10.45am Computational Approach to Hit Identification and Characterization S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
10.45am-11.00am Tea Break
11.00am-1.00pm Computational Approach to Hit Identification and Characterization (Continued) S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
1.00pm-2.00pm Lunch Break
2.00pm-3.00pm Computational Approach to Hit Identification and Characterization (Continued) S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
3.00pm-4.30pm Assessment & QA session S. M. Zahid Hosen
Scientific Officer and Project Leader, MMDDL, BCSIR Laboratories
4.30pm-5.00pm Tea Break & Closing Ceremony