SIMILARITY CONCEPTS FOR THE PLANNING OF ORGANIC-REACTIONS AND SYNTHESES

The similarity of chemical structures has been defined by generalized reaction types and by gross structural features. These definitions correspond to structural transformations that can be made for an entire dataset of structures prior to a search query. This allows an efficient and rapid search of databases of structures. The similarity of reactions is defined by physicochemical parameters of the atoms and bonds at the reaction site. These definitions provide criteria for searching databases of reactions and for drawing conclusions on reaction conditions. Applications for the organization of databases of structures, for reaction prediction, for reaction-planning, for synthesis design, and for the automatic acquisition of knowledge about chemical reactions are shown.