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. Author manuscript; available in PMC: 2019 Aug 13.
Published in final edited form as: J Chem Inf Model. 2017 Oct 26;57(11):2874–2884. doi: 10.1021/acs.jcim.7b00420

Table 6.

Percentage of binders found at SE >0.75 in the class of predicted non-binders. Based on 2PNU model only (total VS), after the application of the first AD filter (VS – Bounding box) and after the application of both AD filters (VS – Bounding box/Convex hull) on the three VS.

VS1 VS2 VS3
total VS 7.59% 8.00% 8.56%
VS – Bounding box 7.09% 7.51% 8.09%
VS – Bounding box/Convex hull 4.42% 4.59% 5.09%