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Table 1 Performance comparison between MLinvitroTox v1 and MLinvitroTox v2

From: MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data

Target

v1

v2

Increased performance

AR

0.62

0.87

CP

0.66

0.69

GC

0.76

0.89

NR

0.58

0.72

NRC

0.59

0.60

OSR

0.60

0.65

P4

0.70

0.92

XNR

0.51

0.63

Decreased performance

AA

0.69

0.63

ER

0.85

0.80

GTX

0.77

0.71

INF

0.83

0.68

THR

0.78

0.60

Newly introduced targets in v2

AhR

–

0.56

AN

–

0.58

APO

–

0.70

FXR

–

0.62

IM

–

0.64

LXR

–

0.60

MF

–

0.69

NIS

–

0.50

PPARG

–

0.65

PR

–

0.59

PXR

–

0.69

RAR

–

0.64

ROR

–

0.56

RXR

–

0.73

TF

–

0.67

TRH

–

0.59

  1. Balanced accuracy for 29 mechanistic targets on the ‘MB spectra’ validation set. Each value represents the best-performing endpoint for the respective mechanistic target