. Author manuscript; available in PMC: 2012 Dec 8.

Published in final edited form as: J Med Chem. 2011 Nov 7;54(23):8195–8206. doi: 10.1021/jm2011589

Table 1.

Retrospective virtual screening accuracy of different SBVFS scoring methods. Percentage of known H₁R ligands (from ChEMBLdb and CNS drugs²⁹ sets) and decoys in the regions defined by IFP-Tc (≥ 0.75), PLANTS docking score (≤ −90), and combined IFP-Tc and PLANTS docking score cutoffs (Fig. 1B, D)

	Combination IFP (≥ 0.75) and PLANTS (≤ −90) filters		IFP (≥ 0.75) filter only		PLANTS (≤ −90) filter only
	ChEMBLdb	CNS drugs	ChEMBLdb	CNS drugs	ChEMBLdb	CNS drugs
Actives (%)^a	39.3	57.6	48.0	69.5	50.7	76.3
Decoys (%)^b	1.0	1.0	3.4	3.4	6.4	6.4
Enrichment^c	39.3	57.6	14.1	20.4	7.9	11.9

Actives in the ChEMBLdb set are defined by an pKi≥5 and in the CNS actives set by a pIC₅₀ ≥5.

The decoy set consists of ~7000 compounds, selected based on the physicochemical properties of the ChEMBLdb dataset.

The enrichment reported here is the percentage of retrieved true positives (TP) divides by the percentage of retrieved false positives, TP(%)/FP(%), at the specified cutoffs.