| Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning AH Mahmoud, MR Masters, Y Yang, MA Lill Communications Chemistry 3 (1), 19, 2020 | 55 | 2020 |
| Deep learning model for efficient protein–ligand docking with implicit side-chain flexibility MR Masters, AH Mahmoud, Y Wei, MA Lill Journal of Chemical Information and Modeling 63 (6), 1695-1707, 2023 | 24 | 2023 |
| Efficient and accurate hydration site profiling for enclosed binding sites MR Masters, AH Mahmoud, Y Yang, MA Lill Journal of chemical information and modeling 58 (11), 2183-2188, 2018 | 22 | 2018 |
| Deep learning model for flexible and efficient protein-ligand docking M Masters, AH Mahmoud, Y Wei, MA Lill ICLR2022 Machine Learning for Drug Discovery, 2022 | 13 | 2022 |
| Accurate sampling of macromolecular conformations using adaptive deep learning and coarse-grained representation AH Mahmoud, M Masters, SJ Lee, MA Lill Journal of Chemical Information and Modeling 62 (7), 1602-1617, 2022 | 11 | 2022 |
| Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics M Lill, Y Yang, A Mahmoud, M Masters | 3 | 2019 |
| PocketNet: ligand-guided pocket prediction for blind docking M Masters, AH Mahmoud, MA Lill ICLR 2023-Machine Learning for Drug Discovery workshop, 2023 | 2 | 2023 |
| FusionDock: physics-informed diffusion model for molecular docking MR Masters, AH Mahmoud, MA Lill ICML workshop on Computatioal Biology, 2023 | 1 | 2023 |
| S1 Hydration Profiling in Context of Big-Data Analytics AH Mahmoud, MR Masters, Y Yang, MA Lill | | 2018 |
| WATsite. User Guide A GPU-accelerated Hydration Site Prediction Program with PyMOL Plugin Y Yang, MR Masters, AH Mahmoud, B Hu, MA Lill | | |
