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 Wednesday, September 4, 13:00 - 16:00
Introduction
- 13:00 - 13:30
- Introduction to the course
- 13:30 - 14:15
- Introduction to Chemoinformatics
- 14:30 - 15:30
- Introduction to UNIX
Wednesday, September 11, 13:15 - 17:00
Small molecule databases
- 13:15 - 14:00
- Representation of molecular structures
- 14:15 - 15:00
- Chemical databases and database searching
- 15:15 - 17:00
- Exercise: Extraction of data from a large database and evaluation of structural similarity
Wednesday, September 18, 13:15 - 17:00
Regression and classification methods
- 13:15 - 15:00
- QSAR
- Artificial Neural Networks
- Decision Trees
- Support Vector Machines
- Performance evaluation
- Overfitting
- Cross-validation
- 15:15 - 17:00
- Exercise: The art of cross-validation
Wednesday, September 25, 13:15 - 17:00
Molecular descriptors
- 13:15 - 14:00
- Molecular descriptors -1
- 14:15 - 15:00
- Molecular descriptors -2
- 15:15 - 17:00
- Exercise: Generation of descriptors
Wednesday, October 2, 13:00 - 17:00
Mini-project 1
Software: MDM by molegro
Wednesday, October 9, 13:15 - 17:00
Methods for data visualization and clustering
- 13:15 - 14:00
- Principal Component Analysis
- 14:15 - 15:00
- Self-Organizing Maps
- 15:15 - 17:00
- Mini-project 1
Software: MDM by molegro
Wednesday, October 16
(Autumn Holidays)
Peer-evaluation of reports
Wednesday, October 23, 13:00 - 17:00
Virtual screening methods
- 13:00 - 13:45
- Presentation and feedback on mini-project 1
- 14:00 - 14:30
- Pharmacophore-based virtual screening
- 14:30 - 15:00
- Docking
- 15:15 - 17:00
- Exercise: Generation of a pharmacophore model
Wednesday, October 30, 13:15 - 17:00
Prediction of ADMET properties
- 13:15 - 14:00
- Pharmacokinetics
- 14:15 - 15:00
- Toxicity
- 15:15 - 17:00
- Exercise: Prediction of toxicity
Wednesday, November 6, 13:15 - 17:00
Systems Chemical Biology
13:15 - 14:00
Pharmacological profiling of chemical compounds
14:15 - 15:00
Chemical-protein interaction networks and visualization tools
15:15 - 17:00
Exercise: Hands-on training on ChemProt and Cytoscape
Wednesday, November 13, 13:15 - 17:00
Chemoinformatics in Food Research
13:15 - 14:00
Food toxicity
14:15 - 15:00
Elucidation of the effect of diet on health
15:15 - 17:00
Exercise: Using textmining for associating food and health effect
Wednesday, November 20, 13:00 - 17:00
Mini-project 2
Wednesday, November 27, 13:00 - 17:00
Mini-project 2
Wednesday, December 4, 13:00 - 17:00
Poster presentations and course evaluation
13:00 - 16:30
Poster presentations
16:30 - 17:00
Course wrap-up and evaluation
Thursday 19 & Friday 20 December
Oral Exam
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