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. Author manuscript; available in PMC: 2021 Sep 28.
Published in final edited form as: J Chem Inf Model. 2020 May 27;60(9):4403–4415. doi: 10.1021/acs.jcim.0c00276

Figure 12.

Figure 12.

ROC curves for the Glide SP, Glide XP, and MM/GBSA results for classification of the 40 compounds compared with the Metadynamics results using the first peak height in the PMFs.