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Figure 2 | Journal of Cheminformatics

Figure 2

From: Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints

Figure 2

Recovery statistics of 100 closest analogs of CSD molecules according to ROCS Shape Tanimoto (A), Color Tanimoto (B) and ComboScore (C), by LBVS using various fingerprints, for each of the 110,000 molecules in CSD from their size-constrained subsets (all CSD molecules within HAC = query ± 2). For each of the three cases (A-C), the frequency histogram of AUC values for various fingerprints is shown on left, and the average AUC value as a function of position in the shape triangle for various fingerprints is shown on right. The shape triangle results from plotting the normalized moment of inertia of molecules and distinguishes rod-like, disc-like and sphere-like shapes. Continuous color scale: AUC ≤ 50%: blue, 58%: cyan, 66%: green, 75%: yellow, 80%: red, ≥ 90%: magenta. See also Additional file 1: Figure S1 and S2 in the SI for data showing recovery statistics for different variants of 3DAPfp, 3DXfp, R3DAPfp and R3DXfp.

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