Drug Design

Code	10263
Year	3
Semester	S2
ECTS Credits	6
Workload	T(30H)/TP(30H)
Scientific area	Química Medicinal
Mode of delivery	Face-to-face with recourse to e-learning
Learning outcomes	This Course Unit aims to provide specific expertise in the handling of chemical structures and computational analysis of data sets by establishing relationships between structure and pharmacological properties as well as strengthen some concepts already acquired. At the end of the Course Unit the student should have acquired skills in order to be able to design a new easy drug, predict interaction with a specific molecular target and predict the pharmacokinetics and/or the activity of known compounds.
Syllabus	1. Molecular and Quantum Mechanics 2. Drawing chemical structures 3. 3D structures 4. Energy minimization 5. Viewing 3D molecules 6. Molecular dimensions 7. Molecular properties 7.1 Partial charges 7.2 Molecular electrostatics potentials 7.3 Molecular orbitals 7.4 Spectroscopic transitions 8. Conformational analysis 9. Structures comparisons and overlays 10. Identifying the active conformation 11. 3D pharmacophore identification 11.1 X-ray crystallography 11.2 Structural comparison of active products 11.3 Automatic identification of pharmacophores 12. Docking procedures 12.1 Manual docking 12.2 Automatic Docking 13. Automated screening of databases for lead compounds 14. Protein mapping 14.1 Constructing a model protein 14.2 Constructing a binding site 15. De novo design 16. Planning combinatorial syntheses 17. Database handling 18. Case study
Main Bibliography	1. C. G. Wermuth, The Practice of Medicinal Chemistry, 3rd Ed., Academic Press, 2008. 2. D. Young, Computational drug design: a guide for computational and medicinal chemists, John Wiley & Sons, Ltd., 2009. 3. T. L. Lemke, D. A. Williams, FOYE´s Principles of Medicinal Chemistry, 6th Ed., Lippincott Williams & Wilkins, 2008. 4. G. L. Patrick, An Introduction to Medicinal Chemistry, 4th Ed., Oxford University Press, 2010. 5. B. A. Bunin, J. Bajorath, B. Siesel, G. Morales, Chemoinformatics: Theory, Practice, and Products, Springer: Dordrecht, 2007. 6. Handbook of Chemoinformatics: from Data to Knowledge, J. Gasteiger, T. Engel, Eds.; Wiley-VCH: Weinheim, 2003.
Language	Portuguese. Tutorial support is available in English.