- If the query compound is present in the database, it is ranked close to the top, although it may not be the #1 hit. (Incomplete convergence of histograms? Sensitivity to conformation?)
- Compounds larger than the query, but which share a common motif, can be selected (Fig. 7/Hit #24) - also žrearrangementsÓ of the query (Fig. 8/Hit #1)
- DES is present in the NCI database, but is NOT selected by the query. The structure in the Tripos-supplied version of NCI is incorrect, the phenol groups in cis arrangement about the central double bond, where they should be trans!
- Compounds are selected which are shape-similar to the query, but have distinctly different connectivity (Fig. 7/Hit #36).
- Shape signatures can effectively identify compounds on the basis of shape.