Cheminformatics & Molecular Modelling

Categories: IIT Delhi
Wishlist Share
Share Course
Page Link
Share On Social Media

About Course

Course Overview:

In today’s pharmaceutical landscape, there is a burgeoning demand for professionals adept in the intricate fusion of chemistry, biology, physics, mathematics, and computer science. This comprehensive course in Cheminformatics & Molecular Modelling, guided by industry experts, aims to equip participants with the essential skills and knowledge required to excel in drug discovery processes driven by cutting-edge information technology.



Candidates are expected to possess a foundational understanding of high school-level chemistry, physics, biology, as well as basic scripting and programming skills.

Suitable for: Multidisciplinary course for Students doing Graduation or Post-graduation with Physics , Chemisty, Biology, Math, Computer Science/Application , Biotechnology , Molecular biology , Biochemistry ,Pharmacy and many more applied filed. Also suitable for professionals in relevant field.

Learning Outcomes:

Upon completion of this course, participants will have acquired:


  • Fundamental concepts of Cheminformatics
  • Proficiency in utilizing various drug designing software applications
  • Competence in setting up and analyzing Molecular Dynamics (MD) simulations
  • Skills in identifying and optimizing lead molecules for drug discoveryPedagogy for Course Delivery:The course delivery will encompass online lectures, tutorials, practical sessions, and discussions enriched with real-world examples. Based on number of students at a given location, physical or virtual workshop will also be organized.Assessment/Examination Scheme:
    • Periodic module-based assessments (100 Marks)
    • Final theoretical assessment (100 Marks)
    • Practical exam (100 Marks)
    • Project & Seminars valuation (200 Marks)
    • Total Marks: 500
    • Passing Mark : 335

    A final report card with grades will be awarded to successful participants. Certificate of Success will be conferred upon successful completion, while students failing the exam will have two additional chances to clear the exam.


    List of Experiments:

    1. Molecule sketching and rendering
    2. File format conversion
    3. Molecule database search
    4. Charge derivation and optimization
    5. Protein modelling and minimization
    6. Lipinski’s Rule of Five and toxicity predictions
    7. Protein-ligand docking and scoring (two experiments)
    8. Setting up and running MD simulations (two experiments)
    9. Analysis of MD simulation data (two experiments)


    Course Duration and Fee :

    • Duration :  1 Semester / 6 Months ,
    • Fee For Indian Students :
    • Fee For International Students :          


    Text & References:

    – Allen, M.P. & Tildesley, D.J. (1991). Computer Simulation of Liquids. Oxford University Press.

    – Leach, A.R. & Gillet, V.J. (2007). An Introduction to Cheminformatics. Springer.

    – Gasteiger, J. & Angel, T. (2003). Chemoinformatics. Wiley-VCH Press.

    – L’Oprea, T. (2005). Chemoinformatics in Drug Discovery. Wiley-VCH Press.

    – Goodman & Gilman’s (Tenth Edition). The Pharmacological Basis of Therapeutics.

Show More

Course Content

Module I: Introduction to Cheminformatics (10%)

  • Overview of Cheminformatics and Molecular Modelling
  • 2D and 3D chemical representation techniques
  • Understanding chemical databases and file formats

Module II: Application of Cheminformatics in Drug Design (20%)

Utilization of drug designing software and computational models

Module III: Molecular Mechanics and Visualization (20%)

Module IV: General Principles of Drug Design (20%)

Module V: Molecular Dynamics (MD) Simulations (20%)

Module VI: Recent Research Trends (10%)

Student Ratings & Reviews

No Review Yet
No Review Yet

Want to receive push notifications for all major on-site activities?

Scroll to Top