Federal and several state laws attempt to control the influx of new potentially dangerous non-scheduled synthetic drugs that are in part, allegedly “substantially similar” in molecular structure to reference Schedule I and II controlled substances.  The qualifying phrase “substantially similar in structure” used by several laws is neither defined nor is it quantifiable by any current scientific methods.  This study develops objective scientific methods to quantify and suggest a definition for the important “substantially similar” structural parameter.  Two Tanimoto coefficient calculations, the chemical fingerprint (CF) and atom-pair (AP) will be compared as a potential objective measures of structural similarity and propose what may possibly qualify as substantially similar in structural comparisons between test and reference molecules.

In search of objective measures of molecular structural similarity

249th National Meeting (2015)

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