Molecular Modeling for Drug Design 1200-1CHMMOW6
Molecular modeling and visualization methods are currently one of the basic parts of drug design methodology. This is true both for drug design based on the structure of molecular target (structure-based drug design) and without this structure based only on active and inactive chemical compounds (ligand-based drug design). The lecture will discuss the basics of molecular modeling (CPK model), definition of the force field and its application in molecular mechanics and dynamics.
Programs for the visualization of chemical and biological molecules, building and modification of chemical compounds and proteins, as well as elements of programming will also be presented. An important part of drug design is also the ability to use online databases of chemical compounds and molecular targets (proteins, DNA, RNA) – it will be discussed which types of information are available there and how to use them.
Type of course
Mode
Remote learning
Prerequisites
Prerequisites (description)
Course coordinators
Learning outcomes
After completing the lecture, the student should know the most important methods of modeling and visualization of structures as well as protein dynamics, and be able to search for necessary information from the online databases of structures of chemical compounds and the biological molecular targets.
Assessment criteria
Requirements related to participation in class - none.
Permitted number of justified absences - 50%.
Test exam with 50% of closed questions and 50% of open questions -
the same for the correction test.
Required minimum 50% of correct answers to pass.
Practical placement
N/A
Bibliography
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Additional information
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