Abstract
Similarity searching in the reaction and molecule domain is applied to the design and development of a hypothetical bioactive compound. Potential synthetic pathways are generated utilising reaction and molecule similarity features in REACCS. Lead optimisation of the target compound is made possible by similarity searches over a database of compounds of known activity and by subsequent manipulation of the results. It is shown that similarity searching can be used as a powerful, complementary tool in the design of new chemical compounds.
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© 1993 Springer-Verlag Berlin Heidelberg
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Grethe, G., Hounshell, W.D. (1993). Similarity Searching in the Development of New Bioactive Compounds. An Application.. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_35
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DOI: https://doi.org/10.1007/978-3-642-78027-1_35
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
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