Spiral mining using attributes from 3D molecular structures

Takashi Okada, Masumi Yamakawa, Hirotaka Niitsuma

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

Active responses from analysts play an essential role in obtaining insights into structure activity relationships (SAR) from drug data. Experts often think of hypotheses, and they want to reflect these ideas in the attribute generation and selection process. We analyzed the SAR of dopamine agonists and antagonists using the cascade model. The presence or absence of linear fragments in molecules constitutes the core attribute in the mining. In this paper, we generated attributes indicating the presence of hydrogen bonds from 3D coordinates of molecules. Various improvements in the fragment expressions are also introduced following the suggestions of chemists. Attribute selection from the generated fragments is another key step in mining. Close interactions between chemists and system developers have enabled spiral mining, in which the analysis results are incorporated into the development of new functions in the mining system. All these factors are necessary for success in SAR mining.

Original languageEnglish
Title of host publicationLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Pages287-302
Number of pages16
Publication statusPublished - Dec 1 2005
EventSecond International Workshop on Active Mining, AM 2003 - Maebashi, Japan
Duration: Oct 28 2003Oct 31 2003

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume3430 LNAI
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

OtherSecond International Workshop on Active Mining, AM 2003
CountryJapan
CityMaebashi
Period10/28/0310/31/03

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ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

Cite this

Okada, T., Yamakawa, M., & Niitsuma, H. (2005). Spiral mining using attributes from 3D molecular structures. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 287-302). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 3430 LNAI).