You need to activate javascript for this site.
Menu Conteúdo Rodapé
  1. Home
  2. Courses
  3. Medicinal Chemistry
  4. Drug Design

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.
Last updated on: 2012-05-21

The cookies used in this website do not collect personal information that helps to identify you. By continuing you agree to the cookie policy.