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广义二面角在定量结构/活性相关分析中的应用 被引量:6
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作者 张庆友 许禄 章文军 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2002年第6期1053-1055,共3页
In this article, generalized torsion angles of derivatives of 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular simil... In this article, generalized torsion angles of derivatives of 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps and Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks. 展开更多
关键词 定量结构/活性 相关分析 QSAR 广义二面角 分子相似度 回归分析 人工神经网络 化合物
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