Discovering novel inhibitors of P2Y12 receptor using structure-based virtual screening, molecular dynamics simulation and MMPBSA approaches. - Sobia Ahsan Halim; Muhammad Waqas; Ayesha Asim; Majid Khan; Ajmal Khan; Ahmed Al-Harrasi (Comput. Biol. Medicine, 2022)

Prediction of inhibitory activities of small molecules against Pantothenate synthetase from Mycobacterium tuberculosis using Machine Learning models. - Muhammad Hassam; Jawwad A. Shamsi; Ajmal Khan; Ahmed Al-Harrasi; Reaz Uddin 002 (Comput. Biol. Medicine, 2022)

Identification of potential agonist-like molecules for α2-adrenergic receptor by multi-layer virtual screening to combat sinusitis. - Sobia Ahsan Halim; Muhammad Waqas; Ajmal Khan; Hanan A. Ogaly; Gehan Othman; Ahmed Al-Harrasi (Comput. Biol. Medicine, 2023)

Identifying potent natural inhibitors of the hepatitis C virus NS3 protein using multiple computational and molecular approaches. - Atta Ullah; Muhammad Waqas; Shahid Duran; Najeeb Ur Rehman; Sadeeq ur Rahman; Magda H. Abdellattif; Afnan Jan; Mohammad Zubair; Mesaik M. Ahmed; Ajmal Khan; Sobia Ahsan Halim; Ahmed Al-Harrasi (Comput. Biol. Medicine, 2025)