Computational methods in drug design and development

Drug development is a multidisciplinary process involving a large number of processes, including; identification of a drug target, bioassays, structural biology, synthetic medicinal chemistry, drug design and evaluation of the drug behaviour in the body. Each of these processes, in itself, is a complex task and there is a significant risk of failure at any step on the development path. Accordingly, there is wide interest in computational methods which can enhance or speed up any of these processes. This talk will provide an overview of computational methods in drug development and give examples of the application molecular docking and molecular dynamics to problems in drug development including fragment-based drug design, modelling of G-protein coupled receptors and using molecular dynamics to model drug formulations.

David's presentation 1MB

Animations from David's presentation

• Lysine-Core animation from slide 13 [.mpeg - 15.9MB]
• Dendrimer/protein interaction animation from slide 25 [.mpeg - 12.8MB]
• GPCR molecular dynamics animation from slide 52 [.mov - 14.5MB]