KFC/ADD Advanced Rational Drug Design

Lecturers: Karel Berka
Lecture: 2 hours/week + seminar 1 hour/week
Credits: 4
Winter semester
Form of course completion: course credit, exam

Drug design is a rather new approach towards rational search for new bioactive compounds. It is consisted from whole range of computational methods, which can be used to pre-select potential compounds for biological screening.

Course will be delivered in a series of lectures and also hands-on tutorials to give students the possibility to try discussed methods on their own.

• Introduction to rational drug design
• Drug design discovery
• Pharmacological and physical chemical properties
• Tutorial: Software – calculation of properties, web applications and databases
• Pharmaceutical target and structure of biomolecules
• Tutorial: Visualisation of structure, PDB database, structure files, electron density
• Docking, molecular mechanics and dynamics
• Tutorial: Docking and molecular mechanics and dynamics
• Methods for calculation of binding free energy, IC50, and inhibition constant
• Tutorial: scoring functions
• Tutorial: advanced methods for calculation of binding free energy
• Future challenges in in silico drug design