About Course
IRC Advanced CADD Course
Modules (Bioinformatics & CADD Focused)
1. Introduction to Bioinformatics and CADD
Overview of Bioinformatics
What is Computer-Aided Drug Design (CADD)?
Importance of computational tools in modern drug discovery
Real-life applications in pharmaceutical research
2. Structural Databases and Preparation
Introduction to PDB, UniProt, PubChem, ChEMBL
How to retrieve and prepare biomolecules
Ligand and receptor preparation for docking
Tools: PyMOL, Chimera, AutoDock Tools
3. Molecular Docking
Concept of molecular docking and its significance
Types of docking (rigid/flexible)
Docking workflow: ligand-receptor interaction
Tools: AutoDock Vina, PyRx
4. Result Analysis & ADMET
ADME properties (Absorption, Distribution, Metabolism, Excretion)
Drug-likeness rules (Lipinskiâs Rule of 5)
Predicting toxicity and side effects
Tools: SwissADME, pkCSM, ProTox
5. Molecular Dynamics Simulation (MDS)
What is MDS and why is it important?
Force fields and simulation parameters
Solvation, energy minimization, and equilibration
Tools: GROMACS
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1. Introduction to Bioinformatics & CADD
2. Structural Database & Preparation
3. Molecular Docking
4. Result Analysis & ADMET
5. Molecular Dynamics Simulation (MDS)
6. 4months paper class with publication
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Course Content
Day 1: Foundations of AI in Research
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What is AI? Overview of key concepts
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AI vs Machine Learning vs Deep Learning
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Applications of AI in academic and scientific research
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Tools & platforms: Python, Jupyter, Google Colab
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Ethics and limitations of AI in scientific domains
Day 2: Natural Language Processing (NLP) for Literature & Data Mining
Day 3: AI for Data Analysis & Prediction
Day 4: Generative AI & Research Automation
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