Workshop on Molecular Docking

Molecular docking is a computational procedure to predict how a small molecule called as ligand  binds to a biological receptor molecules. It basically provides mode  of interaction of two biomolecules, predict their most preferred binding orientation along with binding energy.

Application area: Molecular docking is one of the central topic in bioinformatics it has wide range of application mainly in Computer Aided Drug Designing field, studying mechanism of interaction between biomolecules.

Theory session

• Introduction to Molecular docking
• Theoretical concept to biological application
• Methods in molecular docking, algorithm used, search space.
• Flexible docking
• Overview of Software/tools used

Hands on session

• Using chem. Sketch for ligand designing
• Ligand optimization.
• Use of pubchem library
• Using Autodock Vina for molecular dokcing
• Docking Result analysis.
• Rasmol for structural analysis of proteins.