Synthesis Design

In combinatorial chemistry, hundreds of thousands 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.

The system WODCA (Workbench for the Organization of Data for Chemical Applications) has been developed to assist in the planning of the synthesis of individual target compounds. Work of recent years now also enables its use in designing entire libraries of compounds.

If the synthesis of an individual organic compound or a combinatorial library is planned the most important questions for an organic chemist are: which suitable starting materials are (commercially) available for the synthesis of the target compound? What is the most convenient and efficient synthesis towards the target compound? Are there any powerful synthesis reactions? And, especially if the synthesis of combinatorial library is planned, which structural manifoldness of my starting materials is available? The objective of the methods incorporated in WODCA is to provide solutions for all of these questions. The chemist is supported during each step of the synthesis planning process by means of an interactive use of the tools and methods implemented in WODCA.

Important methods in WODCA are:

Synthesis Design

Ihlenfeldt, W.-D.; Gasteiger, J.: Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs. Angew. Chem. Int. Ed. Engl. 1995, 43, 2613-2633.
Gasteiger, J.; Pförtner, M.; Sitzmann, M.; Höllering, R.; Sacher, O.; Kostka, T.; Karg, N.: Computer-Assisted Synthesis and Reaction Planning in Combinatorial Chemistry. Persp. Drug Discov. Design 2000, 20, 245-264.

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Last modified: 8. Jan. 2003, A. Schunk