Drug Development II
3
2021-2022
01003277
Chemistry
Portuguese
Face-to-face
SEMESTRIAL
4.0
Compulsory
1st Cycle Studies
Recommended Prerequisites
Not applicable.
Teaching Methods
Teaching is based on lectures, including a significant debate and participation, and a theoretical-pratical component directed at the application of the techniques.
Learning Outcomes
Develop an overall strategy for rational drug design, and addressing a sequence of common relevant numerical and computational techniques. The students should possess a geral notion of each technique, be able to select those adeqate in each situation, and carry out with the application in simple situations.
Work Placement(s)
NoSyllabus
Introduction and general aspects:
Computational approaches in rational drug development.
Regression techniques:
The simple and multiple linear regression. Regression weights. Minimal square nonlinear.
Experimental design:
The 2 ^ k factorial planning. The main effects and interaction. The compounds schedules. Fractionated schedules and Plackett-Burman.
Administration and properties:
Structure. PKa and solubility. Partition. Stability. Dissolution. Relevance. Profiles and their description.
QSAR techniques:
QSAR / QSPR: the concept. QSAR and 3D-QSAR. The method. Descriptors. Examples.
Molecular Simulation:
Methods of force fields and molecular mechanics. Molecular dynamics (MD). The calculation and interpretation of observable properties. The method of Monte-Carlo (MC). MD vs. MC.
Electronic structure calculations:
Empirical methods, theoretical and semi-empirical. Quantum mechanics. Variational methods and perturbacionais.
Density functional theory.
Head Lecturer(s)
Sérgio Paulo Jorge Rodrigues
Assessment Methods
Evaluation
Synthesis work: 15.0%
Exam: 85.0%
Bibliography
D.C. Young, Computational Drug Design: A Guide for Computational and Medicinal Chemists, Wiley (New York, 2009)