• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国政府科技报告 >Graph Theoretical Approach to Structure-Activity Studies: Search for Optimal Antitumor Compounds
【24h】

Graph Theoretical Approach to Structure-Activity Studies: Search for Optimal Antitumor Compounds

机译：结构 - 活性研究的图形理论方法：寻找最佳抗肿瘤化合物

获取原文
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

An approach based on graph theoretical methods for searching the most potent drug among numerous candidate structures is outlined. First, we identify the strategic fragment and describe it by suitable graph theoretical invariants. We have adopted path numbers derived from suitably weighted bonds as basic invariants. Similarity among structures is quantitatively derived from similarity and differences in atomic path numbers for the strategic fragment. The approach is illustrated on a selection of antitumor phenyldialkyltriazenes for which log(1/C) are known. By starting the search with an unsubstituted parent compound, in few steps we located 1-(4-NHCOCH3-Phenyl)-3,3-dialkyltriazene as the most potent drug among those considered. 13 references, 5 tables. (ERA citation 09:041377)

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号