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Table 5 The results of external validation by the MLR, PLSR and MNLR methods

From: In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations

N°

Observed pIC50

pIC50 MLR

pIC50 PLSR

pIC50 MNLR

C4*

7.200

6.644

7.021

6.749

C19*

7.700

6.975

6.864

6.914

C24*

7.800

6.526

6.565

6.721

C26*

6.000

7.375

7.481

7.334

C28*

6.200

7.470

7.371

7.396

C30*

7.200

7.094

7.211

7.113

  1. *Indicates the test set molecules
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BMC Chemistry

ISSN: 2661-801X

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