Virtual synthesis with "smart" reactions

poster · 18 years ago
by Szabolcs Csepregi, Szilárd Dóránt, Miklós Vargyas, György Pirok, Ferenc Csizmadia, Nóra Máté (ChemAxon)

Modeling chemical structures is a scientifically well grounded area, proving it’s self in theory as well as in practice. However, there are many traps on the road to virtual reaction processing.

Chemical Terms turn generic reaction equations to “smart” transformations. Smart transformations are generic, since they can be applied to whole compound libraries. Smart transformations are specific as well by „knowing” reactivity and selectivity rules they handle each compound specifically. A well defined library of smart transformations can form the basis of various applications, such as virtual synthesis, retrosynthesis, fragmentation, structure canonization and metabolism analysis. Chemical Terms as a general chemical expression format, enables chemists to define complex conditional expressions in a standard format like structure queries and advanced pharmacophore point definitions.

eCheminformatics 2003, November 10-15, 2003