"G. d'Annunzio"
To attend the course would be preferable to have passed the Pharmaceutical Chemistry I exam.
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At the end of the course the student will have a better comprehension of the drug discovery process and a general overview of computational tools to be exploited for the rational design of drugs.
Introduction to drug design
Ligand-based approaches
Structure-based approaches
Virtual screening
Computer practice exercises on a case study
Introduction to drug design Drug development process The role of computational methods
Ligand-based approaches - Molecular representation - Property and descriptor calculation - Similarity and diversity - QSAR - The pharmacophore model
Structure-based approaches - 3D structure of macromolecules: the PDB - Docking and scoring
Virtual screening - Approaches - Criteria for the compound selection (drug-likeness, ligand efficiency) - Examples Computer practice exercises on a case study
Material provided by the teacher.
The course is organized in 16 hours of taught class and 12 hours of computer exercises to apply the diverse approaches to a case study.
The final preparation will be checked by an oral examination. The results obtained in the lab exercises will contribute to the global evaluation.
For more information on the course, contact the teacher (email, m.agamennone@unich.it)
