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. Author manuscript; available in PMC: 2018 Jun 5.
Published in final edited form as: J Comput Chem. 2016 Oct 26;38(15):1238–1251. doi: 10.1002/jcc.24522

Table 5.

Statistical analyses of prediction from Wang et al. and from the SILCS LGFE scoring for the p38 MAP kinase inhibitors reported by Goldstein et al.

Wang et al. SILCS LGFEave SILCS LGFEmin
R2 0.43 0.39 0.40
PI 0.66 0.67 0.68
RMSD 1.42 2.19 2.31
AAD 1.09 1.85 1.74
#Correct/33 20 25 25

Note: 34 compounds included in data set, with relative energies offset to compound 2a such that 33 compounds included in the analysis of # correct.