Mining of three-dimensional structural fragments in drug molecules

Authors:
Hiroaki Kato;Takashi Koshika;Yoshimasa Takahashi;Hidetsugu Abe
Affiliations:
Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Toyohashi, Japan;Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Toyohashi, Japan;Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Toyohashi, Japan;Department of Knowledge-based Information Engineering, Toyohashi University of Technology, Toyohashi, Japan
Venue:
JSAI'03/JSAI04 Proceedings of the 2003 and 2004 international conference on New frontiers in artificial intelligence
Year:
2003

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The levelwise version space algorithm and its application to molecular fragment finding

IJCAI'01 Proceedings of the 17th international joint conference on Artificial intelligence - Volume 2

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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.