To provide students with the core skills and knowledge on the methodologies used for the rational drug design as well as on the role of Computer Aided Drug Design (CADD) in the drug discovery process.
Course Prerequisites
To attend this course basic knowledge of organic and medicinal chemistry is required
Teaching Methods
Teaching methods used in the course include lectures, problem-based learning groups, independent study. Various problem assignments are given to the students during the course to illustrate the course content.
Assessment Methods
Written and oral exam.
Texts
Study texts furnished by the teacher are available on Kiro platform (website: http://elearning1.unipv.it/). Foye's Principles of Medicinal Chemistry Hardcover – March 8, 2012 by David A. Williams PhD (Editor) Wilson and Gisvold's Textbook of Organic Medicinal and Pharmaceutical Chemistry Hardcover – March 2, 2010 by John M. Beale Jr. PhD (Editor), John Block (Editor).
Contents
Principles of molecular modeling. The process of drug discovery and development: from the identification of novel drug targets to the introduction of new drugs into clinical practice. Lead generation approaches in drug discovery: screening of compound libraries, in silico screening, fragment-based approach, multitarget ligands. CADD: structure-based and ligand-based drug design. Homology modeling. Molecular docking. Quantitative structure-activity relationship studies (QSAR). Pharmacophore model development. Virtual screening. Rational design of peptide-mimics by means of molecular modeling methods.
Laboratory - Research in sicentific dagtabase, Quantum mechanics and molecular mechanics, Energy minimization and conformational analysis, Prediction of the ADME properties of a molecule, Search of 3D structures of macromolecules and homology modeling, Molecular docking (ligand-protein), Pharmacophore studies and generation of a pharmacophore, Molecular dynamics
