Automated recognition of common geometrical patterns among a variety of three-dimensional moleculars structures

  • Takayashi Y
  • Maeda S
  • Sasaki S
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Abstract

A computer program, COMPASS, is described for searches for common geometrical pattern among a set of chemical compounds. The approach is based on a distance geometry method. The program allows the user to specify some search conditions which are defined with weighting atoms of different types and distance allowance. Information of charges on each atom in molecules can also be included. Examples are presented to illustrate the abilities of the program in relation to structure/activity problems. © 1987.

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Authors

  • Yoshimasa Takayashi

  • Shigenori Maeda

  • Shin ich Sasaki

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