Abstract
This paper describes an approach to three-dimensional structure data mining of drug molecules. The approach is based on reduced graph representation of molecular structures and 3D substructure searching. The procedure was implemented as a software tool, called FragSearch. The tool allows us to actively find meaningful 3D structural features that appear in a particular class of drug molecules. Usage of the approach is discussed with some computational trials using a real dataset of drug molecules.
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Kato, H., Koshika, T., Takahashi, Y., Abe, H. (2007). Mining of Three-Dimensional Structural Fragments in Drug Molecules. In: Sakurai, A., Hasida, K., Nitta, K. (eds) New Frontiers in Artificial Intelligence. JSAI JSAI 2003 2004. Lecture Notes in Computer Science(), vol 3609. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-71009-7_51
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DOI: https://doi.org/10.1007/978-3-540-71009-7_51
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