Abstract
Work under development at RISC-Linz is outlined. By means of a set of tools for manipulating synthetic information from a reaction database, learn and classification algorithms are used to extract and organise synthetic reaction class descriptions (i.e. reaction patterns). This information is to be used either in an automatic synthetic planning system or for database organisation. The general principle and philosophy of the methods used are explained and two example procedures are suggested which use these principles.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Barone, R.., Chanon, M. ‘Computer Aids in Chemistry’, Ellis Harwood, Chichester, 1986
Wochner, M.., Brandt, J.., von Scholley, A., Ugi, I. ‘Chemical Similarity, Chemical Distance, and its Exact Determination’. Chimia, 1988, 42, 217–225
Hendrickson, J.B., Toczko, G.A. Synthesis Design Logic and the SYNGEN (Synthesis Generation) Program. Pure & Applied Chem., 1988, 1563–1572
Corey, E.J., Wipke, W. T. ‘Computer-Assisted Design of Complex Organic Synthesis’, Science 1969, 166, 178–192
Funatsu, K.., Endo, T., Kotera, N., Sasaki, S. ‘Automatic Recognition of Reaction Site in Organic Chemical Reactions’, Tetrahedron Comput. Methodol., 1988, 1, 53–70
Nagy, M.Z., Kozics, S., Vespremi, T., Brack, P. ‘Substructure Search on very large files using Tree-Structured Databases’, Chemical Structures, Springer-Verlag, Berlin, 1988
Pearl, J. ‘Search and Heuristics’, North-Holland, Amsterdam, 1983
Cohen, P.E., Feigenbaum, E.A. ‘The Handbook of Artificial Intelligence’, Pitman Books, London, 1983, Vol. 3
Balaban, A.T. ‘Chemical Applications of Graph Theory’, Academic Press, London,1976
Blurock, E. S. ‘Hierachial Planning in Automatic Synthetic Chemistry’, Software-Entwicklung in der Chemie, 1988, 2, 369–380
Blurock, E. S. ‘Computer Aided Organic Synthesis: Development and Implementation of a Complete Synthetic Strategy’, Tetrahedron Comp. Method, 1988, 2, 207–222.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1991 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Blurock, E.S. (1991). Automatic extraction of reaction information from databases using classification and learning techniques. In: Collier, H.R. (eds) Chemical Information 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-85872-7_4
Download citation
DOI: https://doi.org/10.1007/978-3-642-85872-7_4
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-53199-9
Online ISBN: 978-3-642-85872-7
eBook Packages: Springer Book Archive