Computational drug design

This unit introduces you to the key concepts and practical application of computational methods in chemistry and drug discovery. The unit will teach fundamental programming skills using the widely-used programming language Python and apply them to the key skills of as data visualization, chemoinformatics, and machine learning. It will cover important molecular modelling methods including molecular docking, molecular dynamics, and quantum mechanical calculations, as well as bioinformatics methods. You will learn to use molecular modelling software and to construct and validate QSAR models, use supervised and unsupervised learning techniques, and to critically evaluate the role of computational tools in drug development.