Advanced Workshop on Next Generation Drug Discovery

The process of Drug discovery and development is very much laborious, lengthy and costly. Starting with an approximate target, the lead discovery begins with a number of synthesized compounds and also several in-vitro studies. Approximately, 12-14 years and costing up to $1.2 – $1.4 billion dollars need to bring a drug from discovery to market, followed by lead optimization and pre-clinical in vitro and in vivo studies to determine if such compounds satisfy a number of pre-set criteria for initiating clinical development.

In recent trends, the computational techniques used in drug discovery process are swiftly achieving popularity, implementation and appreciation. CADD is being utilized to identify hits (active drug candidates), select leads (most likely candidates for further evaluation), and optimize leads i.e. transform biologically active compounds into suitable drugs by improving their physicochemical, pharmaceutical, ADMET/PK (pharmacokinetic) properties. Various virtual screening techniques are now being used by both pharmaceutical companies and academic research groups to reduce the cost and time required for the discovery of a potent drug. In another words, in silico modeling is used to significantly minimize time and resource requirements of chemical synthesis and biological testing.

Quotes from green, Green of GlaxoSmithKline: “The future is bright. The future is Virtual”




Topics will be covered

  • Modern drug design: What requirements must a drug fulfill?
  • Stages and cost of modern drug design
  • Tools and teams in modern drug design
  • Drug Discovery – Filtering out Failures
  • Next generation Drug Discovery
  • Rational Molecular Design in Drug Research
  • Over View of Ligand Based Drug Design
  • Details of CADD?
  • Lock-Key principle and induced fit theory
  • Success stories of CADD


Hands on Training:

(Resource and Database on Drug Design and Development)


Ligand Design and Computational Chemistry and Quantam Mechanics

  • Structure drawing and three dimensional modeling
  • Methods: Force fields, semiempirical, ab initio, density functional theory
  • Applications: Kinetics, reaction mechanisms, catalysis, molecular properties, conformational analysis, thermodynamics, molecular dynamics
  • Research involving computational chemistry
  • Computational chemistry in chemical education (Brief in Material Design)
  • Computational research involve in Drug design and development.


Hands on Training:

(Special Software: Gaussian, Sparatan, Hyperchem)


Molecular Modeling and Molecular Mechanics

  • The concept of the force field in MM
  • Nonbonded interaction potential
  • Force field energies
  • Classification of force fields
  • Energy minimization methods
  • Conformational Searching
  • Conformations of biomacromolucules
  • Alignment of protein sequences
  • Multiple sequence alignments (MSA)
  • Homology modeling of proteins
  • Refinement of the homology model
  • Model verification
  • Comparison of various strategies in homology modeling


Hands on Training:

(Special software: Modeller, Chimera, SwissPDB viewer)


Structure Based Drug Design

  • Brief on Structure Based Drug Design
  • Molecular recognition
  • Structure-based Ligand design
  • Molecular docking
  • Virtual screening
  • Structure-based Pharmacophore generation
  • De Novo design of ligands
  • Peptides and peptide analogs as drugs: Peptidomimetics
  • ADMET calculation


Hands on Training

(Molecular Docking/Virtual Screening/Docking Validation/ADMET analysis)


Biophysics in Drug Design

  • Brief on Molecular Dynamic Simulation
  • Brief on QM/MM approach
  • Overcome the limitations of Docking by Molecular Dynamic Simulation
  • Binding Energy Calculation and Trajectory Analysis (Molecular Dynamic Simulation)


Hands on

(MMGBSA/MMPBSA and Molecular Dynamic Simulation)

Discussion Session and Assessment


Key Resource Person

Prof. Md. Arifuzzaman, PhD (USTC, Chittagong)

Prof. Md. Nurul Haque Mollah, PhD (RU, Rajshahi)

Prof. Amam Zonaed Siddiki, PhD (CVASU, Chittagong)

Abdus Salam, PhD (BCSIR, Chittagong)

S.M. Zahid Hosen (MMDDL, BCSIR, Chittagong)

Raju Dash (MMDDL, BCSIR, Chittagong)

Md. Junaid (MMDDL, BCSIR, Chittagong)


Workshop Goal

At the end of the training, trainee will have an in detail overview of the state-of-the art methods and techniques applied in Computer Aided Drug Design. Moreover, he/she will able to select definite method for a given problem like, lead optimization, structure based design, investigation of Ligand receptor interaction. Also, Will be able to carry out, understand, and interpret the findings of the calculations and bring them in a publication ready form.



  • Pharm, M. Pharm, MBBS, MD, BE/B. Tech, ME/M.Tech etc.
  • 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.
  • Bachelors in Biotechnology, Microbiology, Bioinformatics, Life sciences, Biochemistry, Zoology, Botany and related discipline.
  • Postgraduates with specialization in any of the areas of molecular biology, genetics, microbiology, structural biology, genetics, chemistry, physics, statistics and biotechnology.