A collection of computer methods for synthesis design and reaction prediction
- 1 January 1992
- journal article
- research article
- Published by Wiley in Recueil des Travaux Chimiques des Pays-Bas
- Vol. 111 (6) , 270-290
- https://doi.org/10.1002/recl.19921110605
Abstract
A series of computer methods is presented that elucidate relationships between the target molecule, precursors, and starting materials of a synthesis. Both retrosynthetic and synthetic searches are performed to find the most rewarding pathways for the synthesis of complex organic structures including their stereochemical features. A user interface has been developed that allows easy switching between the various search methods and the results can be presented graphically. A system for reaction prediction has been developed that can predict the course and products of organic reactions to various depth of chemical knowledge, from the generation of isomers, up to the calculation of absolute rate constants.Funding Information
- Deutsche Forschungsgemeinschaft
- SHELL Research Co.
- Studienstiftung des Deutschen Volkes
- Kekulé fellowship of the Fonds der Chemischen Industrie
- Technische Universität München
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