News
29.05.2017: Exam Information online. All slides / articles / book chapter are online and final now.
09.03.2017: The lecture today is in the "IMADA Methods Lab" (the meeting room just next to the terminal room).
01.03.2017: New Weekly Notes, new slides, new notes, new articles online.
01.03.2017: Schedule was updated.
13.02.2017: MØD has been updated in the terminal room, all the example files for the first assignment work as expected now.
13.02.2017: No lectures in week 7.
06.02.2017: Site Launch.
Schedule
The lectures will always start 15 minutes after the full hour.
All lectures, unless stated explicitly, are in the IMADA seminar room.
Weekly Notes
The slides material presented in the lectures can be found in the Blackboard System.
Date | Topic | Weekly Notes |
---|---|---|
Week 06 | Introduction, Course overview, Polya enumeration (teaser), Double Pushout Approach | Week 06 |
Week 08 | Double Pushout Approach, Graph Grammars, Exploring Chemical Spaces via Graph Grammars, Subgraph Isomorphism (Ullmann algorithm), Introduction to the first mandatory project | Week 08 |
Week 09 | Graph isomorphism, McKay's Canonical Graph Labeling Algorithm, Additional information for the first Mandatory Assignment ("revive" from the strategy framework) | Week 09 |
Week 10 | Even more on graph isomorphism (traces), SMILES, starting Ring Perception | tba Week 10 |
Week 11 | Ring Perception, MCB, Horton's algorithm, de Pina's algorithm | tba Week 11 |
Week 12 | Petri Nets | see Weekly Notes for Week 13 |
Week 13 | Petri Nets, Introduction to Second Mandatory Assingnment, K Shortest Hyperpaths | Week 13, Exercises |
Week 14 | Petri Nets, Analytic Combinatorics | |
Week 15 | Analytic Combinatorics, Generative Functions, Polya Counting | |
Week 16 | more on Analytic Combinatorics, Generative Functions, Polya Counting, Quantitative structure-activity relationship QSAR, Molecular Descriptors, Principal Component Analysis PCA | |
Week 17 | more on Quantitative structure-activity relationship QSAR, Molecular Descriptors, Principal Component Analysis PCA | |
Week 18 | (Stochastic) Process Algebras | |
Week 19 | Chemical Organizations, Polya Counting | |
Week 20 | Polya Counting, Repetition | Exercises for Week 20 (Polya Counting) |
Week 20 | Repetition of topics | |
Week 21 | Repetition of topics |
Office Hours
Just write a short mail, and come by.
- Office: IMADA, Ø14-602b-2 map.
- Phone: 2322
- E-mail: daniel
Literature
- [1] Chemoinformatics, Gasteiger, Johann / Engel, Thomas (eds.), 2003
- [2] Systems Biology - Properties of Reconstructed Networks, Bernhard O. Palsson, 2006
- [3] Handbook of Chemoinformatics Algorithms, Jean-Loup Faulon, Andreas Bender, 2009
- [4] An Introduction to Chemoinformatics, Leach, Andrew R., Gillet, V.J., 2003
In addition to the books we will use original articles as a source of information.
Course Description
The official course description can be found here.