Learning objectives
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.
Prerequisites
Principles of medicinal chemistry. Basic statistics. Introductory matrix algebra.
Course unit content
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.
Full programme
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Bibliography
M.Mabilia. Chemoinformatica. Springer.
GH Grant, WG Richards. Computational Chemistry. Oxford Chemistry Primers.
Teaching methods
Lessons will be delivered in presence, with students attending the lesson upon seat booking previously performed using the app provided by UniPR. Lessons can be attended also online, via Teams software. The student is expected to study using the textbooks and the material provided through the ELLY platform (slides and supplementary material). The teacher is available for explanations and discussion of the course contents at the end of the lesson, or by appointment (e-mail request).
During the lessons, basics of multivariate analysis, parametrization of physicochemical properties and molecular modeling are introduced and discussed. During training the students will work on the application of multivariate analysis and molecular modeling to the study of SAR data
Assessment methods and criteria
Oral examination. Questions will be on both theory discussed during lessons and training in computer room. Exercises performed during the course will be considered for final evaluation.
The ability of the student to apply the acquired knowledge is also evaluated through connections among topics and personal comments/evaluations related to the program content. Preparation is considered sufficient if the student proves knowledge and understanding of the basic aspects of each topic and is able to apply this knowledge to a simple discussion.
Online examination of students will be performed though MS Teams software ((http://selma.unipr.it for user guide). Online exams will be structured in the same way as those in presence.
Other information
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2030 agenda goals for sustainable development
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