Internship Structure
Objective:
To enable learners to computationally design and predict effective, safe drug molecules by targeting disease-specific biomolecules using modern Computer-Aided Drug Design (CADD) techniques.
Outcome:
Participants will be able to build predictive models for drug efficacy using physiochemical descriptors, enabling reduced experimental cost, increased selectivity, and accelerated lead identification in drug development.
Learning Outcomes
Upon completing this bioinformatics and drug discovery internship, participants will be able to:
- Apply molecular modeling and docking tools to predict ligand-receptor interactions.
- Use 2D and 3D QSAR methods to develop predictive models of biological activity.
- Perform virtual screening and evaluate binding affinities of lead compounds.
- Understand the principles of pharmacophore modeling for drug target matching.
- Use Lipinski’s Rule of Five to assess drug-likeness of compounds.
Program Background
Drug development is constrained by toxicity and off-target effects. CADD provides a powerful solution to design drug molecules virtually, minimizing synthesis and screening costs. This program delivers a deep dive into:
- Molecular simulations
- Structure & ligand-based drug design
- QSAR modeling
- Pharmacophore hypothesis generation
The internship fosters a research-based learning platform to explore molecular mechanisms and optimize the therapeutic index of drug candidates.
Modules & Curriculum Overview
| Module | Topic Name | Subtopics | Duration | Mode |
|---|---|---|---|---|
| Module 1 | Molecular Modeling Simulation | – Basic molecular modeling – Geometry optimization – Energy minimization of biomolecules |
5 hours | Demo + Presentation |
| Module 2 | Drug-Target Docking & Interaction | – Molecular docking principles – Binding energy calculations – Structure-Based Drug Design (SBDD) – Ligand-Based Drug Design (LBDD) |
8 hours | Demo + Presentation |
| Module 3 | 2D QSAR Modeling | – 2D descriptor generation – Dataset optimization – Lipinski Rule of 5 filtering – QSAR model building & validation |
8 hours | Demo + Hands-on |
| Module 4 | 3D QSAR Techniques | – Generation of 3D descriptors – Comparative Molecular Field Analysis (CoMFA) – 3D QSAR modeling tools |
6 hours | Presentation + Lab |
| Module 5 | Pharmacophore Modeling | – Pharmacophore feature identification – Hypothesis generation – Scoring & rescoring functions – Validation of pharmacophore models |
8 hours | Project-Based |
| Module 6 | Capstone Mini Project | – Independent molecular modeling project – Virtual screening of drug candidates – Final report & presentation |
10 hours | Mentor Guided |
Hands-On Tools & Techniques Covered
- Molecular Modeling Software
- AutoDock / PyRx / Discovery Studio
- QSAR Tools
- Pharmacophore Design Platforms
Contact Hours: 45 Hours
Max Interns: 15
Mentor: Dr. Md Afroz Alam
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