Reaction Prediciton

Objective

Prediction of the course of an organic reaction and its products for given starting materials.

Overview



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 being investigated:

  • electrophilic substitution
  • amide hydrolysis
  • general hydrolysis

Software

EROS - Elaborations on Reactions in Organic Synthesis
CORA - Classification of Organic Reactions for Applications

Publications

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.

Dissertations

R. Höllering, Dissertation 1998, Erlangen.
S. Bauerschmidt, Dissertation 1997, Erlangen.