Automatic recognition of reaction site in organic chemical reactions

✍ Scribed by Kimito Funatsu; Tomoaki Endo; Norio Kotera; Shin-Ichi Sasaki

• Publisher: Elsevier Science
• Year: 1988
• Weight: 825 KB
• Volume: 1
• Category: Article
• ISSN: 0898-5529
• DOI: 10.1016/0898-5529(88)90008-5

✦ Synopsis

A correct recognition of the reaction site in organic chemical reactions is extremely important for designing systems for reaction forecasting and synthetic design. The algorithm developed here for the recognition of the reaction site is based on the search of common skeletons between the structures of starting material and product. Based on the recognition of common skeletons, the starting material, the product and the common skeleton are compared and the reaction site and the reaction center are recognized. Furthermore, not only a reaction affording a single product from a single starting material, but also a reaction affording multiple products from multiple starting materials can be treated. The usefulness of the algorithm for examination of reaction mechanisms is discussed using some examples.