How can generic reactions be specific? Virtual synthesis with "smart" reactions.

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

High throughput screening initiated a new gold-rush in drug discovery. Although the reef of combinatorial chemistry has enriched the pharmaceutical industry with many new biologically active compounds, there is a growing demand to access new molecules even before they are synthesized.

Huge virtual libraries can be generated by computer programs, but the quality of the results depends on technology of reaction modeling. It is a hard nut to crack, since preparative chemistry is not an abstract science and theory often fails in practice.

The ideal virtual reaction library contains a few hundred generic reactions equipping chemists with classified preparative transformations. Furthermore, the ideal virtual reactions are specific to generate chemically feasible products from each individual compound. So, how can a generic reaction be specific?

227th ACS National Meeting · March 28 - April 1, 2004 · Anaheim, California