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Hologram Quantitative Structure Activity Relationship (HQSAR) Study of Mutagen X
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  • Hologram Quantitative Structure Activity Relationship (HQSAR) Study of Mutagen X
  • Hologram Quantitative Structure Activity Relationship (HQSAR) Study of Mutagen X
저자명
Cho. Seung-Joo
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2005년|26권 1호|pp.85-90 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) study including comparative molecular field analysis (CoMFA). As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. Because hologram quantitative structure activity relationship (HQSAR) technique is based on the 2-dimensional descriptors, this is free of ambiguity of conformational selection and molecular alignment. In this study we tried to include all the data available from the literature, and modeled with the HQSAR technique. Among the parameters affecting fragmentation, connectivity was the most important one for the whole compounds, giving good statistics. Considering additional parameters such as bond specification only slightly improved the model. Therefore connectivity has been found to be the most appropriate to explain the mutagenicity for this class of compounds.