An Introduction to Drug Design Methods 1200-2CHMMO1L1
- Molecular docking; usage of chemical databases for docking, virtual screening.
- Assessment of ligand-receptor conformations, comparison of binding energies. Evaluation methods, confusion matrix, ROC and AUC curves and the enrichment factor.
- Machine learning in drug design: the usage, training and validation.
- Drug design based on known compounds or features (pharmacophores), design of analogues.
- Peptide drugs, docking to proteins, antibody design and docking.
- FEP (free energy perturbation) method for calculation of differences in the strength of drug binding.
Main fields of studies for MISMaP
chemistry
physics
mathematics
biology
computer science
Type of course
Mode
Prerequisites
Prerequisites (description)
Course coordinators
Learning outcomes
Students know the assumptions of the methods used to design of drugs and correctly interpret the obtained results. They can choose the appropriate method to achieve the assumed goal, and know the limitations of individual methods in terms of their accuracy and speed. Can communicate on topics related to drug design to the extent enabling active participation in the scientific community.
Assessment criteria
Requirements related to participation in the lab - none.
Passing all exercises required. In the absence at the particular exercise, it is necessary to complete it during the additional laboratory.
Practical placement
N/A
Bibliography
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Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: