e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray. - Vijay H. Masand; Sami A. Al-Hussain; Gaurav S. Masand; Abdul Samad; Rakhi Gawali; Shravan Jadhav; Magdi E. A. Zaki (Comput. Biol. Chem., 2025)

Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations. - Yassir Boulaamane; Santiago Bolivar Avila; Juan Rosales Hurtado; Iman Touati; Badr-Edine Sadoq; Aamal A. Al-Mutairi; Ali Irfan; Sami A. Al-Hussain; Amal A. M. Maurady; Magdi E. A. Zaki (Comput. Biol. Medicine, 2025)