COMPUTER-ASSISTED REACTION PREDICTION AND SYNTHESIS DESIGN

The design of organic syntheses requires deep insight into chemical reactivity. Methods have been developed to calculate important electronic and energy effects and use them for the modelling of reaction mechanisms. The approach is illustrated by the haloform reaction. The procedures have been incorporated into different versions of the EROS system. A study of the synthesis of fredericamycin illustrates the use of these EROS procedures in synthesis design and reaction prediction. Recent work on synthesis design for aromatic compounds is highlighted and new definitions of the similarity of chemical compounds are discussed. © 1990.