From Shape Similarity to Shape Complementarity: Toward a Docking Theory

被引:0
|
作者
Michel Petitjean
机构
[1] ITODYS (CNRS,
[2] UMR 7086),undefined
来源
Journal of Mathematical Chemistry | 2004年 / 35卷
关键词
colored mixture; Wasserstein distance; similarity; docking; shape complementarity coefficient;
D O I
暂无
中图分类号
学科分类号
摘要
Formal relations between similarity and docking are analyzed, and a general docking theory is proposed for colored mixtures of multivariate distributions. X and Y being two colored mixtures with given marginal distributions, their shape complementarity coefficient is defined as the lower bound of the variance of (X−Y)′· (X-Y), taken over the set of joint distributions of X and Y. The docking is performed via minimization of the shape complementarity coefficient for all translations and rotations of the mixtures. The properties of the docking criterion are derived, and are shown to satisfy the practical requirements encountered in molecular shape analysis.
引用
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页码:147 / 158
页数:11
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