Further development of a reaction generator in the SOPHIA system for organic reaction prediction. Knowledge-guided addition of suitable atoms and/or atomic groups to product skeleton

Journal of Chemical Information and Computer Sciences

Volumn 36, Issue 2, 1996, Pages 173-184

  Satoh, Hiroko ^a   Funatsu, Kimito ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000807036     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci950058a     Document Type: Article

References (10)

1. Röse, P.; Gasteiger, J. Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction. Anal. Chim. Acta 1990. 235, 163-168.
2. Salatin, T. D.; Jorgensen, W. L. Computer-Assisted Mechanistic Evaluation of Organic Reactions. 1. Overview. J. Org. Chem. 1980. 45, 2043-2057.
3. Satoh, H.; Funatsu, K. SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database. J. Chem. Inf. Comput. Sci. 1995, 35, 34-44.
4. Corey, E. J.; Wipke, W. T.; Cramer III, R. D.; Howe, W. J. Computer-Assisted Synthetic Analysis. Facile Man-Machine Communication of Chemical Structure by Interactive Computer Graphics. J. Am. Chem. Soc.: 1972, 26, 421-430. Corey, E. J.; Cramer III, R. D.; Howe, W. J. Computer-Assisted Synthetic Analysis for Complex Molecules. Methods and Procedures for Machine Generation of Synthetic Intermediates. J. Am. Chem. Soc. 1972, 26, 440-459.
5. Corey, E. J.; Wipke, W. T.; Cramer III, R. D.; Howe, W. J. Computer-Assisted Synthetic Analysis. Facile Man-Machine Communication of Chemical Structure by Interactive Computer Graphics. J. Am. Chem. Soc.: 1972, 26, 421-430. Corey, E. J.; Cramer III, R. D.; Howe, W. J. Computer-Assisted Synthetic Analysis for Complex Molecules. Methods and Procedures for Machine Generation of Synthetic Intermediates. J. Am. Chem. Soc. 1972, 26, 440-459.
6. Greene, T. W. Protective Groups in Organic Synthesis.: John Wiley & Sons: New York, 1981.
7. Funatsu, K.; Sasaki, S. Computer-Assisted Synthesis Design and Reaction Prediction System AIPHOS. Tetrahedron Comput. Method. 1988, 1, 27-38.
8. Funatsu, K.; Kitamura, S.; Watanabe, M.; Negishi, Y.; Takahashi, Y.; Horiuchi, K.; Dogane, I.; Sasaki, S. Development of Organic Synthesis Design System AIPHOS (11) - Structure and Functions of Knowledge Base for Proposing Suitable Leaving Group. In Proceedings of the 16th Symposium on Chemical Information and Computer Sciences/ 21st Symposium on Structure-Activity Relationships; Tsukihara, T., Terada, H., Eds.; Tokushima University: Tokushima, Japan, 1993; pp 101-104.
9. Funatsu, K.; Kitamura, S.; Tiba, M.; Watanabe, M.; Uchida, T.; Tanaka, A.; Oue, T.; Dogane, I.; Sasaki, S. Development of Organic Synthesis Design System AIPHOS (12) - Development of Program for Automatic Introduction of Commercially Available Reaction Database to AIPHOS Database. In Proceedings of the 16th Symposium on Chemical Information and Computer Sciences/21st Symposium on Structure - Activity Relationships; Tsukihara, T., Terada, H., Eds.; Tokushima University: Tokushima, Japan, 1993; pp 105-108.
10. Distributed Chemical Graphics, Inc. permitted us to use SYNLIB for research work of AIPHOS and SOPHIA.