Journal of Mathematical Chemistry

, Volume 35, Issue 3, pp 147–158 | Cite as

From Shape Similarity to Shape Complementarity: Toward a Docking Theory

  • Michel Petitjean


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 (XY)′· (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.

colored mixture Wasserstein distance similarity docking shape complementarity coefficient 


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Copyright information

© Plenum Publishing Corporation 2004

Authors and Affiliations

  • Michel Petitjean
    • 1
  1. 1.ITODYS (CNRS, UMR 7086)ParisFrance

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