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Table 3 Parameters of external validation for the best three models

From: Design, synthesis, 2D-QSAR, molecular dynamic simulation, and biological evaluation of topiramate–phenolic acid conjugates as PPARγ inhibitors

Model ID

RMSE ext:

MAE ext

PRESS ext

R2ext

Q2-F1

Q2-F2

Q2-F3

CCC ext

R2m avg

R2m delta

1

0.0053

0.0048

0.0004

0.9950

0.9927

0.9927

0.9955

0.9965

0.9500

0.0070

11

0.0051

0.0046

0.0003

0.9951

0.9932

0.9932

0.9958

0.9967

0.9593

0.0062

21

0.0063

0.0058

0.0005

0.9951

0.9894

0.9893

0.9935

0.9950

0.9307

0.0090