QSAR Validation: R\u00b2, Q\u00b2, RMSE — and Why Reviewers Reject Models

By BioDockify Computational Research Team · September 16, 2026 · QSAR

QSAR validation explained — internal vs external validation, R² vs Q² overfitting detection, RMSE in activity units, Y-randomization, applicability domain, and the reviewer checklist.

Read the complete article with tables, code and references on BioDockify.

Key References

• Tropsha, A. Best practices for QSAR model development, validation, and exploitation. Mol. Inform. 29, 476-488 (2010).
• Golbraikh, A. & Tropsha, A. Beware of q2! J. Mol. Graph. Model. 20, 269-276 (2002).

Scope & Limitations

Thresholds are conventions, not laws Validation cannot rescue bad data