SUBJECT
Title
Molecular Informatics Practice
Type of instruction
practical
Level
Master
Faculty
Part of degree program
Credits
2
Recommended in
Semester 2/4
Typically offered in
Spring semester
Course description
The concept and modelling of molecules. Conventional naming and coding of chemical structures. Data bases of chemical structures, properties, experimental data and their management. Fast approximation of molecular properties. QSAR and its application for drug design. The concept of pharmacophores. High throughput screening methods. Combinatorial virtual chemistry. Examples of simple computer programs for a chemical environment.
Readings
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Lecture notes
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Gasteiger, Johann / Engel, Thomas (Ed.): Chemoinformatics. Wiley-VCH, Weinheim, 2003
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Examples, presentations and computer programs at: http://www.chemaxon.com