EROS - Elaboration of Reactions for Organic Synthesis

Description

The course of a chemical reaction and its products are predicted for given starting materials. For over 20 years we have been developing the EROS system. 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.

Online Demo

Simulate the degradation of s-triazines in soil.

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.

Manual

The manual is available in HTML or PDF format.

Slide Show

A collection of slides shows used at recent lectures:

  1. 1998-07-02: Dagstuhl-Seminar
    A General System for the Simulation of Organic Reactions: From Pharmacokinetics to Combinatorial Chemistry
  2. 1998-90-10: MSI Combinatorial Consortium Meeting, London UK
    The Simulation of Chemical Reactions: Reactors, Phases and Kinetic Modes

Contact

Prof. Dr. Johann Gasteiger

Dr. Achim Herwig

Dr. Oliver Sacher