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. Author manuscript; available in PMC: 2017 Jul 1.
Published in final edited form as: J Comput Chem. 2016 May 27;37(20):1861–1865. doi: 10.1002/jcc.24412

Figure 2.

Figure 2

A) Plot describing the recovery of acceptable poses (iRMSD ≤4.0) versus number of poses screened for each scoring function. Insets represent show an expanded plot of the initial 10% of complexes screened. B) PMF curves from umbrella sampling in 2HRK (left) and 1VFB (right). The crystal structures are shown in the bolded black line. The poses have been color coded from dark to light, where the darkest lines represent low iRMSD structures (≤2.0 Å), the slightly lighter lines represent acceptable structures (IRMSD ≤4.0Å), and the lightest lines represent unacceptable structures (iRMSD> 4.0Å).