Course Details
Subject {L-T-P / C} : BM4708 : Computer Aided Drug Design Laboratory { 0-0-2 / 1}
Subject Nature : Practical
Coordinator : Prof. Mukesh Kumar Gupta
Syllabus
Homology modelling of protein. Conformational analysis: Secondary structure prediction, 3D structure prediction, fold recognition and sequence-structure alignment of proteins. Molecular modelling of drug-receptor interaction: Prediction of active site in receptor, building small molecules, ADME Predictions. Ligand-based drug designing: Protein-ligand docking, Protein-protein docking, Combinatorial library generation. Pharmacophore mapping. Molecular shape-based drug designing: Structure based designing. Molecular Docking.
Course Objectives
- • To learn various software and tools for computer-aided drug designing.
Course Outcomes
1. Learn and use various tools for in silico drug designing. <br />2. Analyze and provide solutions to new drug discovery by using modern CADD tools.
Essential Reading
- • Gore M, Jagtap, Computational Drug Discovery and Design, Humana Press , ISBN: 978-1493977550.
- , ,
Supplementary Reading
- , ,
- , ,