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. Author manuscript; available in PMC: 2010 Jun 1.
Published in final edited form as: Clin Chem. 2009 Apr 2;55(6):1203–1213. doi: 10.1373/clinchem.2008.118638

Fig. 1. Illustration of similarity measures.

Fig. 1

Using desipramine (target compound of some TCA screening assays) as the target compound, 2D similarity was calculated using MDL public keys and FCFP_6 to five different compounds, three of which (clomipramine, chlorpromazine, quetiapine) are three-ringed molecules and two of which (secobarbital, ibuprofen) have a single ring in their structures. Of the five test compounds, clomipramine (a TCA like desipramine) has the highest similarity to desipramine, while ibuprofen has the lowest similarity.