Prediction of the course of an organic
reaction and its products for given starting
For over 20 years we have been developing the EROS
system (Elaboration of Reactions for Organic
Synthesis). In the present version, EROS 7.0, the
knowledge base and the problem solving techniques are
clearly separated. The knowledge base consists of
methods for calculating important electronic and energy
effects in organic molecules, as well as of rules for
evaluating the course of elementary chemical processes.
Presently, the following organic reaction types are
- electrophilic substitution
- amide hydrolysis
- general hydrolysis
- Elaborations on Reactions in Organic Synthesis
Classification of Organic Reactions for
J. Gasteiger,A. Herwig
Simulation of Organic Reactions: From the Degradation
of Chemicals to Combinatorial Synthesis
J. Chem. Inf. Comp. Sci.,
2000, 40, 482-494.
R. Höllering, Dissertation 1998, Erlangen.
S. Bauerschmidt, Dissertation 1997, Erlangen.