Computer-assisted synthesis and reaction planning in combinatorial chemistry

In combinatorial chemistry, hundreds of thousands of reactions are run in p arallel, on beads, or simultaneously in solution. A careful planning of the se reactions is therefore of paramount importance in order to influence the products obtained in these experiments. We present here three software sys tems that should assist the chemist in solving problems met in combinatoria l chemistry: WODCA can be used for the planning of the synthesis of combina torial libraries. EROS is designed to model the course of chemical reaction s 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.