The course brings the student to knowledge and comprehension of main, simple techniques of QSAR and molecular modeling. Training in computer room is based on the application of statistical data analysis to QSAR data and of molecular modeling to drug design.
Principles of medicinal chemistry. Basic statistics. Introductory matrix algebra.
Course contents summary
The course introduces to the application of models for the analysis of structure-activity relationships, with focus on QSAR and molecular modeling. Training in the computer room is included.
M.Mabilia. Chemoinformatica. Springer.
GH Grant, WG Richards. Computational Chemistry. Oxford Chemistry Primers.
Lecture notes compiled by the teacher
During the lessons, basics of multivariate analysis, parametrization of physicochemical properties and molecular modeling are introduced and discussed. During training the students work in couples to the application of multivariate analysis and molecular modeling.
Assessment methods and criteria
Oral examination. Questions will be on both theory, as discussed during lessons, and training in computer room. Exercises performed during the course will be considered for final evaluation.