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Table 3 Comparison with existing prediction tools on T-data

From: LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Task

Model

Performance metrics

R2

MAE

RMSE

logD7.4

Instant Jchem

− 1.094

1.121

1.991

ADMETlab2.0

0.309

0.856

1.144

PCFE

0.495

0.701

0.978

FP-ADMET

0.067

1.033

1.329

ALOGPS

− 0.049

1.054

1.409

RTlogD

0.550

0.694

0.923

  1. Values in bold represent the superior performance among the various methods
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Journal of Cheminformatics

ISSN: 1758-2946

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