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 Thursday, September 6, 09:00 - 12:00
Introduction
- 09:00 - 09:30
- Introduction to the course
- 09:30 - 10:30
- Introduction to UNIX
- 10:45 - 12:00
- Introduction to Chemoinformatics
Thursday, September 13, 08:15 - 12:00
Small molecule databases
- 08:15 - 09:00
- Representation of molecular structures
- 09:15 - 10:00
- Chemical databases and database searching
- 10:15 - 12:00
- Exercise: Extraction of data from a large database and evaluation of structural similarity
Thursday, September 20, 08:15 - 12:00
Molecular descriptors
- 08:40 - 09:10
- Molecular descriptors -1
- 09:20 - 10:00
- Molecular descriptors -2
- 10:15 - 12:00
- Exercise: Generation of descriptors
Thursday, September 27, 08:15 - 12:00
Non-linear regression and classification methods
- 08:15 - 09:00
- QSAR and Artificial Neural Networks
- 09:15 - 10:00
- Decision Trees, Support Vector Machines and Genetic Algorithms
- 10:15 - 12:00
- Exercise: The art of cross-validation
Thursday, October 4, 08:15 - 12:00
Mini-project 1
Software: MDM by molegro
Thursday, October 11, 08:15 - 12:00
Clustering methods
- 08:15 - 09:00
- Principal Component Analysis
- 09:15 - 10:00
- Self-Organizing Maps
- 10:15 - 12:00
- Mini-project 1
Software: MDM by molegro
Thursday, October 18
(Autumn Holidays)
Handing in of reports
Thursday, October 25, 08:15 - 12:00
Virtual screening methods:
- 08:15 - 09:00
- Pharmacophore-based virtual screening
- 09:15 - 10:00
- Docking
- 10:15 - 10:45
- Feedback on mini-project 1
- 10:45 - 12:00
- Exercise: Generation of a pharmacophore model
Software: MOE by Chemical Computing Group
Thursday, November 1, 08:15 - 12:00
Systems Chemical Biology
08:15 - 09:00
Pharmacological profiling of chemical compounds
09:15 - 10:00
Chemical-protein interaction networks and visualization tools
10:15 - 12:00
Exercise: ChemProt and Cytoscape
Thursday, November 8, 08:15 - 12:00
Prediction of ADMET properties
- 08:15 - 09:00
- Pharmacokinetics
- 09:15 - 10:00
- Toxicity
- 10:15 - 12:00
- Exercise: Prediction of cardiotoxicity
Software: MOE by Chemical Computing Group, MDM by molegro
Thursday, November 15, 08:15 - 12:00
Textmining in Chemoinformatics
08:15 - 09:00
Text mining for drugs and chemical compounds
09:15 - 10:00
Case Study: Drug target identification using side effect similarity
10:15 - 12:00
Exercise: Exercise on textmining
Thursday, November 22, 08:15 - 12:00
Mini-project 2
Thursday, November 29, 08:15 - 12:00
Mini-project 2
Thursday, December 6, 08:30 - 12:00
Poster presentations and course evaluation
08:30 - 11:15
Poster presentations
11:30 - 12:00
Course wrap-up and evaluation
Thursday 13 & Friday 14 December
Oral Exam
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