Reactions Prediction and Synthesis

Clearly, for symmetry reasons, the reverse process should also be considered. In fact, early versions of our reaction prediction and synthesis design system EROS [21] contained the reaction schemes of Figures 3-13, 3-15, and 3-16 and the reverse of the scheme shown in Figure 3-16. These four reaction schemes and their combined application include the majority of reactions observed in organic chemistry. Figure 3-17 shows a consecutive application of the reaction schemes of Figures 3-16 and 3-13 to model the oxidation of thioethers to sulfoxides. 

To be able to define reaction planning, reaction prediction, and synthesis design To know how to acquire knowledge from reaction databases To understand reaction simulation systems... 

Reaction databases present a rich source of information for the extraction of knowledge for reaction prediction and synthesis design,... 

A New Treatment of Chemical Reactivity Development of EROS, an Expert System for Reaction Prediction and Synthesis Design... 

Gasteiger J, Hutchings HG, Christoph B, Gann L, Hiller C, Low P, Marsili M, Sailer H, Yuki K (1987) A new treatment of chemical reactivity Development of EROS, an expert system for reaction prediction and synthesis design, Top Curr Chem 137 19... 

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

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