EROS Elaboration of Reactions for Organic Synthesis

Elaboration of Reactions for Organic Synthesis (EROS) is a program for reaction prediction in organic synthesis. It explores pathways that given starting materials will follow during a reaction path and attempts to predict the products that will be obtained from those reactions. 

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. 

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... 

EROS (Elaboration of Reactions for Organic Synthesis) is a program system for the prediction of chemical reactions and the design of organic synthesis. Work on this system started more than 12 years ago. At the outset, in the overall design two fundamental decisions were taken (2) ... 

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. 

---