A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design

Autor:	Kazumi Yuki, Christian Hiller, H. Saller, Bernd Christoph, Leopold Gann, Mario Marsili, Peter Löw, Michael G. Hutchings, Johann Gasteiger
Rok vydání:	1987
Předmět:	Organic reaction Chemistry Reactivity (chemistry) Biochemical engineering computer.software_genre computer Chemical reaction Expert system Resonance effect
Zdroj:	Topics in Current Chemistry ISBN: 9783540169048 Organic Synthesis, Reactions and Mechanisms ISBN: 9783112597460
Popis:	An expert system for the prediction of the course of organic chemical reactions and for the design of organic syntheses has been built. It does not depend on a database of chemical reactions. Instead, the system generates reactions from first principles by formal bond- and electron-shifting processes. The reaction sites are found by application of quantitative models for the prediction of chemical reactivity. This approach is founded on procedures that allow rapid calculation of the various physicochemical effects that influence the course of chemical reactions. The extent to which these factors influence chemical reactivity has been studied by statistical methods. Examples of the prediction of quantitative data on chemical reactivity, and of the course of complex organic reactions, are described.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::389afb23a88a859247cef1712c35e3d8 https://doi.org/10.1007/3-540-16904-0_14 Zobrazit plný text záznamu