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. Author manuscript; available in PMC: 2012 Mar 28.
Published in final edited form as: J Chem Inf Model. 2011 Mar 7;51(3):521–531. doi: 10.1021/ci100399j

Table 3.

The sample mean and standard deviation of prediction accuracy for each category of ligands, using equal initial weight and balanced initial weight.

Agonist Antagonist Overall
Molprint 2D Balanced weight 0.913 ± 0.018 0.879 ± 0.041 0.901 ± 0.008
Equal weight 0.924 ± 0.018 0.856 ± 0.038 0.900 ± 0.009
FP2 Balanced weight 0.888 ± 0.021 0.864 ± 0.026 0.879 ± 0.010
Equal weight 0.901 ± 0.021 0.848 ± 0.029 0.882 ± 0.009
Unity Balanced weight 0.891 ± 0.018 0.830 ± 0.023 0.869 ± 0.013
Equal weight 0.901 ± 0.020 0.816 ± 0.022 0.871 ± 0.014
Maccs Balanced weight 0.803 ± 0.025 0.792 ± 0.033 0.799 ± 0.016
Equal weight 0.860 ± 0.018 0.702 ± 0.049 0.805 ± 0.020