Molecular Informatics Practice
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.
Gasteiger, Johann / Engel, Thomas (Ed.): Chemoinformatics. Wiley-VCH, Weinheim, 2003
Examples, presentations and computer programs at: http://www.chemaxon.com