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Title: Substructure mining using elaborate chemical representation
Authors: Kazius, J ×
Nijssen, Siegfried
Kok, J
Back, T
Ijzerman, AP #
Issue Date: Mar-2006
Publisher: Amer chemical soc
Series Title: Journal of chemical information and modeling vol:46 issue:2 pages:597-605
Abstract: Substructure mining algorithms are important drug discovery tools since they can find substructures that affect physicochemical and biological properties. Current methods, however, only consider a part of all chemical information that is present within a data set of compounds. Therefore, the overall aim of our study was to enable more exhaustive data mining by designing methods that detect all substructures of any size. shape, and level of chemical detail. A means of chemical representation was developed that uses atomic hierarchies, thus enabling substructure mining to consider general and/or highly specific features. As a proof-of-concept, the efficient, multipurpose graph mining system Gaston learned substructures of any size and shape from it mutagenicity data set that was represented in this manner. From these substructures. we extracted a set of only six nonredundant, discriminative substructures that represent relevant biochemical knowledge. Our results demonstrate the individual and synergistic importance of elaborate chemical representation and mining for nonlinear substructures. We conclude that the combination of elaborate chemical representation and Gaston provides an excellent method for 2D substructure mining as this recipe systematically explores all substructures in different levels of chemical detail.
URI: 
ISSN: 1549-9596
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Non-KU Leuven Association publications
× corresponding author
# (joint) last author

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