Knowledge Discovery in Molecular Structure Databases

  title={Knowledge Discovery in Molecular Structure Databases},
  author={Darrell Conklin and Frank T. Allen and Suzanne Fortier and Gilles Bisson and Diane Cook and Bob Levinson},
In recent years there has been an explosion of information generated on molecular structures. This information is usually three-dimensional in nature, and is normally appended to the existing molecular database in the form of raw coordinate data. There is a recognized need for new tools to structure, manage, and analyze these data. This thesis presents a knowledge discovery technique, based on a theory of conceptual clustering, in which recurrent associations between molecular constitution and… CONTINUE READING