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Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design

✍ Scribed by N.P. Todorov; P.M. Dean


Book ID
110257825
Publisher
Springer Netherlands
Year
1997
Tongue
English
Weight
683 KB
Volume
11
Category
Article
ISSN
0920-654X

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If atom assignment onto 3D molecular graphs is to be optimized, an efficient scheme for placement must be developed. The strategy adopted in this paper is to analyze the molecular graphs in terms of cyclical and non-cyclical nodes; the latter are further divided into terminal and non-terminal nodes.