Abstract
The EROS 6.0 system is used to analyse the effects determining reactivity in organic reactions and this knowledge can be applied to the prediction of still unknown reactions. Reactions are predicted by modelling the mechanism, the simulation of elementary reaction steps. Each reaction type is described by a reaction rule. Deduction or induction can be used for the derivation of reaction rules. In the inductive way, methods of machine learning and statistics are used to derive rules from databases of example reactions. Application of the system is demonstrated by modelling the regioselectivity in the Diels-Alder reaction.
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Röse, P., Gasteiger, J. (1990). EROS 6.0, a Knowledge Based System for Reaction Prediction — Application to the Regioselectivity of the Diels-Alder Reaction. In: Gasteiger, J. (eds) Software Development in Chemistry 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-75430-2_30
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DOI: https://doi.org/10.1007/978-3-642-75430-2_30
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-52173-0
Online ISBN: 978-3-642-75430-2
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