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Molecular Docking and Drug Designing is an advanced course designed to provide students with a comprehensive understanding of the principles and techniques involved in the discovery and design of new drugs using molecular docking methods. The course aims to equip students with the knowledge and practical skills necessary to contribute to the development of novel therapeutic agents and optimize drug-target interactions.
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Intermediate
Live Session
English
Molecular Docking and Drug Designing is an advanced course designed to provide students with a comprehensive understanding of the principles and techniques involved in the discovery and design of new drugs using molecular docking methods. The course aims to equip students with the knowledge and practical skills necessary to contribute to the development of novel therapeutic agents and optimize drug-target interactions.
Overview of Molecular Docking
Understanding the principles, objectives, and relevance in modern drug discovery.
Drug Designing Pipeline and Process
Step-by-step breakdown of computational drug development — from target identification to lead optimization.
Introduction to Protein and Drug Databases
Exploration of widely used resources such as RCSB PDB, PubChem, DrugBank, and ChEMBL.
Setting Up the Environment
Installation of Python and Linux tools to facilitate high-throughput data handling.
Accessing Drug Databases
Navigating chemical compound databases and using APIs or tools to retrieve drug data.
Bulk and Individual Drug Molecule Downloads
Practical session on fetching and organizing drug molecules for docking.
Understanding Molecular File Formats
Explanation of common chemical formats like .pdb, .mol, .sdf, .pdbqt, and their relevance in drug design.
Installation of Essential Tools
Hands-on setup of key software:
PyMOL, AutoDock Vina, AutoDock 4, ChemSketch, Open Babel.
Protein Database Navigation
Downloading and interpreting protein structures from PDB.
File Format Deep Dive
Understanding structure data for ligands and proteins.
Visualization and Sketching Tools
Practical demonstrations of molecule rendering using PyMOL and 2D structure drawing with ChemSketch.
Blind Docking: Concepts and Practice
Performing unbiased docking to identify active sites without prior knowledge.
Ligand-Based Docking using AutoDock Vina
Targeted docking exercises with known binding sites.
Step-by-Step Docking Workflow
From ligand and receptor preparation to analyzing binding results.
Multi-Ligand Docking Strategies
Docking multiple ligands against a single protein to compare affinities.
ADME Analysis
Introduction to Absorption, Distribution, Metabolism, and Excretion profiling for evaluating drug-likeness.
Mini Projects and Exercises
Application of learned techniques to real-world drug discovery scenarios.
Participants will work on small projects to consolidate skills and receive personalized feedback.
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Certificate Provided
Time 7:00 to 8:00 PM IST
Course Start Date 23 June 2025
very nice
I hve learnt some basic about bioinformatics..
Help to acessing new bioinformatics tool.
It help to aggregate my data more properly and to make me Express them is more statistically.
It helped me a lot in gaining knowledge regarding the topic.
