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Molecular Modelling in Drug Design (CHT106)

This module will demonstrate to students how molecular modelling techniques may be applied to problems in drug design, with emphasis on “small molecule” problems. Students will be taught how statistical methods may be used for activity and prediction (QSAR), how libraries of drug candidates may be designed and analysed, and how drugs can be docked into active sites.


Introduction to modelling in drug design and development.

Quantitative structure activity relation (QSAR): early approaches; topological indices; fragmental models; quantum mechanical descriptors; 3D QSAR.

Virtual screening: pharmacophore identification, definition & searching; database mining; drug-likeness & bio-availability; similarity/diversity & fingerprinting.

Protein-ligand docking: docking algorithms; scoring functions; rational & de novo ligand design.