Computerassisted synthesis and reaction planning in combinatorial chemistry

JOHANN GASTEIGER, MATTHIAS PFÖRTNER, MARKUS SITZMANN, ROBERT HÖLLERING, OLIVER SACHER, THOMAS KOSTKA and NORBERT KARG

Computer-Chemie-Centrum, Institut für Organische Chemie, Universität Erlangen-Nürnberg, Nagelsbachstraße 25, D-91052 Erlangen, Germany

Summary. In combinatorial chemistry, hundreds ofthousands of reactions are run in parallel, on beads, or simultaneously in solution. A careful planning of these reactions is therefore of paramount importance in order to influence the products obtained in these experiments. We present here three software systems that should assist the chemist in solving problems met in combinatorial chemistry: WODCA can be used for the planning of the synthesis of combinatorial libraries. EROS is designed to model the course of chemical reactions to predict their products. CORA is a tool to analyze series of reactions such as those contained in reaction databases to derive knowledge that can be used in designing and simulating chemical reactions.

Key words: combinatorial chemistry, library design, synthesis design, strategic bonds, substructure searches, reaction prediction, reaction classification, Kohonen networks

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