CHEM 481

Rational Design of Potential Drug Candidates

The objective of this course is to provide an introduction to strategies for design of drug candidates, including structure-based and ligand-based drug discovery. It builds upon molecular modelling principles introduced in CHEM 340, and will apply them to specific problems in drug design. Specific topics include molecular modelling, molecular dynamics using molecular mechanics principles, molecular docking and virtual screening of drug molecules to target proteins, computational analysis of drug-receptor interactions, lead modification for improved biochemical activity, and the role of artificial intelligence (AI) in the drug discovery process.

Recommended bibliography

  • Structure-based Drug Discovery by Harren Jhoti and Andrew R Leach (eds.), Springer.
  • In Silico Medicinal Chemistry: Computational Methods to Support Drug Design by Nathan Brown, RSC publications.
  • Computational Drug Discovery and Design by Riccardo Baron.

Please remember that the Undergraduate Calendar is always the official source for all course descriptions.