Chemical synthesis planning by computer

An Artificial Intelligence System to Model and Guide Chemical Synthesis Planning by Computer A Proposal... 

Corey EJ, Wipke WT, Cramer RD, Howe WJ (1972) Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics, J Am Chem Soc 94/2 421 Wipke WT, Braun H, Smith G, Choplin F, SieberW (1977) SECS — Simulation and evaluation of chemical synthesis Strategy and planning, in Computer-assisted organic synthesis, Wipke WT, Howe WJ ed, ACS Symposium Series, p 98... 

The Standard Molecular Data (SMD) format is designed to provide such an integration tool on the basis of a file format. It has been developed in the course of the CASP project (Computer Assisted Synthesis Planning) which is run by a consortium of seven German and Swiss Chemical Companies (BASF, Bayer, Ciba-Geigy, Hoechst, E Merck, Hoffmann La Roche and Sandoz). The basis of this development was the Molfile format of the earlier SECS program (4) (Simulation and Evaluation of Chemical Synthesis). 

Reaction Retrieval Systems - A classical application of computers in chemistry is information retrieval, and chemical reactions are amenable to this type of treatment.34 when a strategic plan for synthesis has been established, there is still a need for detailed consideration of reagents and reaction conditions - and a Theilheimer type system may be best for this purpose. Such a file of reactions is typically searched by type of starting material, type of product, type of reaction, or conditions. Such a system usually contains very specific reactions of... 

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