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Table 14 A summary of scores for the NGN compared to other methods on datasets described for regression in this work.

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Dataset SMILES-NGN InChI-NGN CoMFA EVA HQSAR 2.5D MK1 MK2
GPB 0.79±0.23 0.48±2.90 0.42 0.49 0.58 0.04
ACE 0.74±0.46 0.78±0.31 0.49 0.36 0.30 0.51 0.58 0.55
AChE 0.68±0.80 0.60±0.78 0.47 0.28 0.37 0.16 0.50 0.48
Cox2 0.56±1.33 0.37±4.28 0.29 0.17 0.27 0.27
Therm 0.47±2.72 0.52±1.59 0.54 0.36 0.53 0.07
BZR −0.29±17.30 0.11±8.74 0.00 0.16 0.17 0.20 0.34 0.36
Thr 0.70±0.72 0.63 0.11 −0.25 0.28
DHFR 0.66±0.94 0.59 0.57 0.63 0.49 0.64 0.65