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Table 3 The best regression models for some ADMET related properties (Part 1)

From: ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Property

Method

mtry

R2

Q2

R 2T

RMSEF

RMSECV

RMSET

LogS

RF

10

0.980

0.860

0.979

0.095

0.698

0.712

LogD7.4

RF

14

0.983

0.877

0.874

0.228

0.614

0.605

Caco-2

RF

14

0.973

0.845

0.824

0.121

0.289

0.290

PPB

RF

8

0.954

0.691

0.682

7.124

18.443

18.044

VD

RF

10

0.950

0.634

0.556

0.281

0.762

0.948

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Journal of Cheminformatics

ISSN: 1758-2946

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