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. Author manuscript; available in PMC: 2017 Sep 15.
Published in final edited form as: Bioorg Med Chem Lett. 2016 Jul 30;26(18):4487–4491. doi: 10.1016/j.bmcl.2016.07.071

Figure 2. QSAR and Shape-based Models.

Figure 2

A) Receiver operator characteristic curves for Surflex-Sim shape (blue), QSAR (green), and QSAR+shape consensus (red) models. Area under the curve, QSAR: 0.85, Surflex: 0.72, Consensus: 0.84, random: 0.5. Average enrichment at 10% FPR, QSAR: 1.64, Surflex: 1.48, Consensus: 1.44, random: 1.0. B) Highest-scoring Surflex-Sim hypothesis of VU6000181 and ML375. This hypothesis was used for the shape-based portion of the virtual screening workflow.