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Table 1 Results for 80–20 CV of quantitative pharmacophores and baselines

From: QPHAR: quantitative pharmacophore activity relationship: method and validation

 

Quantitative pharmacophores

Features baseline

Properties baseline

RMSE (mean)

0.62

0.95

0.86

RMSE (standard deviation)

0.18

0.24

0.24

RMSE (minimum)

0.2

0.34

0.26

RMSE (maximum)

1.27

1.92

1.61

Samples out of domain

0

244 (2.9%)

901 (10.1%)