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- W1586951383 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." @default.
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- W1586951383 date "2007-01-01" @default.
- W1586951383 modified "2023-09-25" @default.
- W1586951383 title "Mining of Three-Dimensional Structural Fragments in Drug Molecules" @default.
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- W1586951383 doi "https://doi.org/10.1007/978-3-540-71009-7_51" @default.
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