REDUCED DIMENSIONAL REPRESENTATIONS OF MOLECULAR-STRUCTURE

Two-dimensional representations of molecular structure may be generate d from the three-dimensional coordinates by nonlinear mapping. These r epresentations not only retain the look of familiar structural formula s but also incorporate the distance geometry information available in three-dimensional structures. The technique is shown to be trivial so long as the molecular structure is not essentially spherical and an ob jective test as to whether this is true is introduced, together with e xtensions for coping with such cases. The two-dimensional diagrams hav e great promise in handling molecular similarity and data searching wi th very large numbers of compounds since they permit the use of two-di mensional pattern recognition techniques.