Elaboration of Reactions

The EROS (Elaboration of Reactions for Organic Synthesis) system [26] is a knowledge-based system which was created for the simulation of organic reactions. Given a certain set of starting materials, EROS investigates the potential reaction pathways. It produces sequences of simultaneous and consecutive reactions and attempts to predict the products that will be obtained in those reactions. 

As shown in the preceding pages, the uses that iminium salt chemistry has been put to are highly diversified. This elaboration of reactions should continue for a long time for there are some problems in iminium salt chemistry that are not answered and many questions that have not even been asked. The uses that iminium salts will be put to in the future as reaction intermediates are limited only by the ingenuity of chemists. 

Synthesis design and reaction prediction can draw benefits from all these features of a computer. Our own work in this area began in 1974, and in 1978 the computer program system EROS (Elaboration of Reactions for Organic Synthesis) was first presented 6. Since then, several reports on certain aspects of the system development have appeared, but sometimes in less easily available journals or books7. Moreover, there has been no description of the overall system as it now stands. This article is intended to rectify this situation. 

We are mainly concerned with the development of EROS (Elaboration of Reactions for rganic Synthesis), a program system for the prediction of chemical reactions and the design of organic syntheses (Jj- 3). This system does not rely on a database of known reactions. Instead, reactions are generated in a formal manner by breaking and... 

The concept of a reaction may include physical and chemical changes. Some work had been done previously to model chemical reactions including the EROS (Elaboration of Reactions for Organic Synthesis) system (Gasteiger et al, 2000) and work by Sankar and Aghila (2006). PORE was developed to represent reactions as interactions between functional groups/phase systems. Each reaction would have a reaction context, which describes the pertinent descriptors of the reaction e.g. at what temperature it occurs, at... 

Gasteiger, J., Hutchings, M. G., Christoph, B., Gann, L., Hiller, C., Low, P., Marsili, M., Sailer, H., Yuki, K. A New Treatment of Chemical Reactivity Development of EROS (Elaboration of Reactions for Organic Synthesis), an Expert System for Reaction Prediction and Synthesis Desi . Top. Curr. Chem. 1987,137, 19-73. 

We are now presenting EROS (Elaboration of Reactions for Organic Synthesis) which has matured to the point of becoming a routine tool for the synthetic chemist. 

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