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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: A reliable computational workflow for the selection of optimal screening libraries

Fig. 3

Enrichment curves obtained from the similarity analysis for six of the 25 fingerprints considered in this work (see Additional file 1: Tables S4–S9 for details on all fingerprints). af refer, respectively to Carbinoxamine, a ligand of the Histamine H1 receptor (CMC), fluocinolone acetonide, a ligand of the glucocorticiod receptor (CMC), lymecycline, an antibiotic drug (Drug Bank), haloperidol, an antipsychotic drug (Drug Bank), CHEMBL488890, a ligand of the Melanin-concentrating hormone receptor 1 and CHEMBL14759 a ligand of the human immunodeficiency virus type 1 protease as the reference (known active) compounds. For fingerprints in which the Tanimoto coefficient levels off before covering 100 % of the target there is no way to differentiate the compounds from one another hence these fingerprints are displayed as straight lines from the point where the coefficients levels off

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