Shape-Constrained 3D Database Searches

The template sphere is then rotated with respect to the molecule, searching for the orientation with minimum dissimilarity. A lot of effort has been taken to optimize the search procedure, for example, through the prior storage of all possible template orientations, and the use of icosahedral symmetry to mini- 

Here s is the similarity, c is the number of on (l) bits in common, and na and nb are the number of on bits in the template and database molecules. Triplets 

Good et al. 3 have extended the use of simple ligand triplet descriptors to encompass molecular surface comparisons and have made it possible to store 

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