A Novel Approach to Modeling Molecular Transformations and its Various Applications

poster · 16 years ago
by Szilárd Dóránt, Miklós Vargyas, György Pirok, Ferenc Csizmadia, Nóra Máté (ChemAxon)

With the advent of high throughput screening and combinatorial chemistry computer assisted chemistry plays an important role in selecting and designing new drug candidates. Pharmaceutical R&D demands methods for transforming huge numbers of chemical structures in a reasonable time.

Modeling chemical structures is a well established approach which has proved itself in practice, however there are many hazards on the road to virtual reaction processing. Specific virtual reactions work well with specific compounds but they are not usable for batch processing large molecule libraries. On the other hand, the application of generic reaction equations needs permanent manual control to eliminate chemically meaningless or not synthesizable products.

An ideal chemical transformation rule needs to be generic to apply to compound libraries yet specific so as to be able to process only chemically feasible transformations.

Drug Discovery Technology, Boston, USA, August 10-15, 2003