Publications
Preprints and papers in computational pharmacy, molecular docking and drug discovery.
DateWork
Preprint · arXiv
AgenticPosesRanker: An Agentic AI Framework for Physically Grounded Ranking of Protein-Ligand Docking Poses
Sofiene Khiari, Amr H. Mahmoud, Markus A. Lill
10.48550/arXiv.2605.03707
Preprint · arXiv
Synthetic Protein-Ligand Complex Generation for Deep Molecular Docking
Sofiene Khiari, Matthew R. Masters, Amr H. Mahmoud, Markus A. Lill
10.48550/arXiv.2509.12915