Hamza Agha

DockM8: an all-in-one open-source platform for consensus virtual screening in drug design

Virtual screening remains a critical step in structure-based drug design, yet variability in docking algorithms and scoring functions often limits its reliability. To address this challenge, we introduce DockM8, an open-source platform for consensus virtual screening that integra...

Data driven selection of consensus docking pipelines for structure based hit identification

Abstract Structure-based virtual screening (SBVS) is a cornerstone of computer-aided drug design, yet its success depends on selecting a combination of docking tools, scoring function (SF), and ranking strategies. MolDockLab addresses this challenge with an automated, data-driven...