From Shape Similarity to Shape Complementarity: Toward a Docking Theory

  title={From Shape Similarity to Shape Complementarity: Toward a Docking Theory},
  author={Michel Petitjean},
  journal={Journal of Mathematical Chemistry},
  • M. Petitjean
  • Published 1 March 2004
  • Engineering
  • Journal of Mathematical Chemistry
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… 

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