Receptor-Based Modeling and 3D-QSAR for a Quantitative Production of the Butyrylcholinesterase Inhibitors Based on Genetic Algorithm. - Zaheer-ul-Haq; Reaz Uddin 002; Hongbin Yuan; Pavel A. Petukhov; Mohammad Iqbal Choudhary; Jeffry D. Madura (J. Chem. Inf. Model., 2008)

Molecular and structural determinants of adamantyl susceptibility to HLA-DRs allelic variants: an in silico approach to understand the mechanism of MLEs. - Zaheer-ul-Haq; Waqasuddin Khan (J. Comput. Aided Mol. Des., 2011)

Dynamic changes in the secondary structure of ECE-1 and XCE account for their different substrate specificities. - Zaheer-ul-Haq; Sadaf Iqbal; Syed Tarique Moin (BMC Bioinform., 2012)

Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism. - Uzma Mahmood; Zaheer-ul-Haq (J. Cheminformatics, 2012)

Structure-based design, synthesis and biological evaluation of β-glucuronidase inhibitors. - Khalid M. Khan; Nida Ambreen; Muhammad Taha; Sobia Ahsan Halim; Zaheer-ul-Haq; Shagufta Naureen; Saima Rasheed; Shahnaz Perveen; Sajjad Ali; Mohammad Iqbal Choudhary (J. Comput. Aided Mol. Des., 2014)

Analyzing the Behavior of Neuronal Pathways in Alzheimer's Disease Using Petri Net Modeling Approach. - Javaria Ashraf; Jamil Ahmad; Amjad Ali 001; Zaheer-ul-Haq (Frontiers Neuroinformatics, 2018)

Deciphering the Role of PKC in Calpain-CAST System Through Formal Modeling Approach. - Javaria Ashraf; Jamil Ahmad; Zaheer-ul-Haq (IWBBIO (1), 2019)

Thiazole inhibitors of α-glucosidase: Positional isomerism modulates selectivity, enzyme binding and potency of inhibition. - Usman Ghani; Sajda Ashraf; Zaheer-ul-Haq; Zafer Asim Kaplancikli; Fatih Demirci; Yusuf Özkay; Sibtain Afzal (Comput. Biol. Chem., 2022)

Interface inhibitory action on Interleukin-1β using selected anti-inflammatory compounds to mitigate the depression: A computational investigation. - Madiha Sardar; Komal Zia; Sajda Ashraf; Hira Noor Malik; Almas Jabeen; Khalid Mohammed Khan; Zaheer-ul-Haq (Comput. Biol. Chem., 2022)

In vitro-in silico pharmacology and chemistry of Stercularin, isolated from Sterculia diversifolia. - Imad Ahmad; Fazle Rabbi; Amna Nisar; Zaheer-ul-Haq; Alamgir Khan (Comput. Biol. Chem., 2024)

Integrative strategies in drug discovery: Harnessing genomics, deep learning, and computer-aided drug design. - Nizakat Ali; Urooj Qureshi; Asaad Khalid; Zaheer-ul-Haq (Comput. Biol. Chem., 2025)