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. Author manuscript; available in PMC: 2013 Jun 21.

Published in final edited form as: J Chem Inf Model. 2012 Mar 26;52(4):1046–1060. doi: 10.1021/ci200620h

AUC results use different hydration-site-restricted pharmacophore models to screen against random selected subsets. The AUC was plotted against each subset with 5 (sub5), 10 (sub10) or 20 (sub20) active ligands and the full DUD dataset. Results of the HSRP models using the 1.0 Å distance cutoff are shown using solid lines and that of the 1.5 Å cutoff are shown using dashed lines. For AUC of each subset, the standard error was computed on 20 randomly sampled ligand subsets.

AUC results use different hydration-site-restricted pharmacophore models to screen against random selected subsets. The AUC was plotted against each subset with 5 (sub5), 10 (sub10) or 20 (sub20) active ligands and the full DUD dataset. Results of the HSRP models using the 1.0 Å distance cutoff are shown using solid lines and that of the 1.5 Å cutoff are shown using dashed lines. For AUC of each subset, the standard error was computed on 20 randomly sampled ligand subsets.