T echniques for
V isualization and
E laboration of
R eactions for
Susanne Bauerschmidt, Robert Höllering, Wolf-Dietrich Ihlenfeldt, Norbert Karg, Thomas Kostka, Oliver Sacher, Klaus-Peter Schulz, Larissa Steinhauer
Computer - Chemie - Centrum (CCC)
Institut für Organische Chemie
Universität Erlangen - Nürnberg
© Copyright Johann Gasteiger
EROS (Elaboration of Reactions for Organic Synthesis) is a program system for the simulation of organic reactions. It explores the pathways that given starting materials will follow and attempts to predict the products that will be obtained in those reactions. These predictions are largely built on empirical models that derive their knowledge from the literature, from databases, or from other sources of information.
EROS can be applied to a wide variety of ways to run organic reactions:
- laboratory experiments
- technical processes
- combinatorial chemistry
- degradation of chemicals in the environment
- metabolism of drugs and pharmacokinetics
- simulation of mass spectra
In principle, EROS can be applied to the entire range of organic chemistry, to any reaction type. However, at present not all reaction types have been implemented and for those that have been coded the depth of evaluation, and therefore the quality of predictions, is to different degrees. The ongoing development is mainly directed at improving this situation, extending the types of reactions that EROS can be applied to, and enriching the evaluations of individual reaction types.
In this manual, first, an outline of the main concepts and ideas that have gone into the development of EROS is given in Section 1. The way how to operate EROS is presented in Section 2. Some more details on the use of EROS and its range of applications can be derived from the sample runs that are provided in Section 3. Section 4 describes for the more experienced users or for system operators how to develop reaction rules of their own. No system without limitations and errors, particularly when it is still in active development: The major ones are given in Section 5.