THE UTILIZATION OF REDUCED DIMENSIONAL REPRESENTATIONS OF MOLECULAR-STRUCTURE FOR RAPID MOLECULAR SIMILARITY CALCULATIONS

The availability of two-dimensional representations of molecules which retain structural information permits the application of techniques f rom digital image processing to be applied to molecular similarity. He re three such approaches, invariant moments, radial integration and ra dial scanning, are investigated. They overcome the time consuming adju stment of the relative orientations of the molecules to be compared so as to optimize the similarity and can speed up the overall calculatio ns by many orders of magnitude, hence offering a technique for dealing with the enormous numbers of compounds being generated by high throug hput synthesis and combinatorial chemistry. These techniques are appli ed to the well-known set of steroids which are frequently used as a be nchmark set for OSAR studies.