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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