| Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction J Wahl, M Smieško International journal of molecular sciences 19 (6), 1784, 2018 | 37 | 2018 |
| Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules J Wahl, M Smieško Journal of chemical information and modeling 59 (2), 754-765, 2019 | 36 | 2019 |
| Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s J Wahl, J Freyss, M von Korff, T Sander Journal of cheminformatics 11 (1), 1-10, 2019 | 34 | 2019 |
| Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations J Wahl, M Smieško ChemMedChem 13 (13), 1325-1335, 2018 | 24 | 2018 |
| Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib J Wahl, T Sander Journal of Chemical Information and Modeling, 2022 | 10 | 2022 |
| Molecular mechanisms of endocrine and metabolic disruption: An in silico study on antitrypanosomal natural products and some derivatives Z Hu, J Wahl, M Hamburger, A Vedani Toxicology letters 252, 29-41, 2016 | 6 | 2016 |
| PheSA: An Open-Source Tool for Pharmacophore-Enhanced Shape Alignment J Wahl Journal of Chemical Information and Modeling, 2024 | 1 | 2024 |
