Abstract
New definitions of similarity of chemical structures are presented that are based on finding building blocks for synthesis and on general types of reactions. The merits of these similarity criteria in analysing a database of structures and in designing organic syntheses are illustrated. Reaction similarities are based on values for electronic and energy effects. They allow novel search strategies for reaction databases and inferences on reaction conditions.
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© 1993 Springer-Verlag Berlin Heidelberg
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Gasteiger, J., Ihlenfeldt, W.D. (1993). Similarity Criteria for Chemical Structures and Reactions. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_37
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DOI: https://doi.org/10.1007/978-3-642-78027-1_37
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
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