Abstract
The computerised design of potentially bioactive molecules or the computer recognition of a new biological property of an existing molecule can lead to orders of magnitude more suggestions than are reasonable to explore experimentally. Thus we added to the ALADDIN Control Language new commands that describe the transformation of one chemical structure into another. Atoms or groups can be removed or replaced and bonds can be made, broken, or changed in bond order. We used this language to describe transformations that remove extraneous substituents from molecules suggested for synthesis as potential dopaminergic agonists1 and demonstrated that such transformations reduce the number of compounds to be investigated by 66–85% without loss of geometric information. Similarity such transformations lead to the identification of the structural family to which an existing compound belongs.
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References
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© 1993 Springer-Verlag Berlin Heidelberg
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Martin, Y.C., van Drie, J.H. (1993). Identifying Unique Core Molecules from the Output of a 3-D Database Search. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_28
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DOI: https://doi.org/10.1007/978-3-642-78027-1_28
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
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