Constraint aware and uncertainty informed QSAR modeling of Tetrahymena pyriformis toxicity using physicochemical descriptors

El-Sayed Khafagy; Amr Selim Abu Lila; Ahmed Al Saqr; Mahboubeh Pishnamazi

doi:10.1038/s41598-026-50786-7

Constraint aware and uncertainty informed QSAR modeling of Tetrahymena pyriformis toxicity using physicochemical descriptors

Sci Rep. 2026 Apr 29. doi: 10.1038/s41598-026-50786-7. Online ahead of print.

Authors

El-Sayed Khafagy¹, Amr Selim Abu Lila², Ahmed Al Saqr¹, Mahboubeh Pishnamazi^{3

4}

Affiliations

¹ Department of Pharmaceutics, College of Pharmacy, Prince Sattam bin Abdulaziz University, Al-kharj, 11942, Saudi Arabia.
² Department of Pharmaceutics, College of Pharmacy, University of Ha'il, Ha'il, 81442, Saudi Arabia.
³ Institute of Research and Development, Duy Tan University, Da Nang, Vietnam. mahboubehpishnamazi@duytan.edu.vn.
⁴ School of Engineering & Technology, Duy Tan University, Da Nang, Vietnam. mahboubehpishnamazi@duytan.edu.vn.

PMID: 42056325
DOI: 10.1038/s41598-026-50786-7

No abstract available

Keywords: Aquatic toxicity prediction; Monotonicity-constrained learning; Physicochemical descriptors; Predictive uncertainty quantification; Tetrahymena pyriformis.