| Computer-aided drug design platform using PyMOL MA Lill, ML Danielson Journal of computer-aided molecular design 25, 13-19, 2011 | 630 | 2011 |
| Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor A Vedani, M Dobler, MA Lill Journal of medicinal chemistry 48 (11), 3700-3703, 2005 | 239 | 2005 |
| Multi-dimensional QSAR in drug discovery MA Lill Drug Discovery Today 12 (23-24), 1013-1017, 2007 | 217 | 2007 |
| Potential inhibitors for novel coronavirus protease identified by virtual screening of 606 million compounds A Fischer, M Sellner, S Neranjan, M Smieško, MA Lill International journal of molecular sciences 21 (10), 3626, 2020 | 212 | 2020 |
| Decision making in structure-based drug discovery: visual inspection of docking results A Fischer, M Smiesko, M Sellner, MA Lill Journal of Medicinal Chemistry 64 (5), 2489-2500, 2021 | 211 | 2021 |
| Long-chain carboxychromanols, metabolites of vitamin E, are potent inhibitors of cyclooxygenases Q Jiang, X Yin, MA Lill, ML Danielson, H Freiser, J Huang Proceedings of the National Academy of Sciences 105 (51), 20464-20469, 2008 | 209 | 2008 |
| Integrating structure-based and ligand-based approaches for computational drug design GL Wilson, MA Lill Future medicinal chemistry 3 (6), 735-750, 2011 | 195 | 2011 |
| Substrate tunnels in enzymes: structure–function relationships and computational methodology LJ Kingsley, MA Lill Proteins: Structure, Function, and Bioinformatics 83 (4), 599-611, 2015 | 184 | 2015 |
| Metrics for measuring distances in configuration spaces A Sadeghi, SA Ghasemi, B Schaefer, S Mohr, MA Lill, S Goedecker The Journal of chemical physics 139 (18), 2013 | 172 | 2013 |
| Proton shuttle in green fluorescent protein studied by dynamic simulations MA Lill, V Helms Proceedings of the National Academy of Sciences 99 (5), 2778-2781, 2002 | 161 | 2002 |
| Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR S Ekins, S Kortagere, M Iyer, EJ Reschly, MA Lill, MR Redinbo, ... PLoS computational biology 5 (12), e1000594, 2009 | 152 | 2009 |
| Efficient incorporation of protein flexibility and dynamics into molecular docking simulations MA Lill Biochemistry 50 (28), 6157-6169, 2011 | 123 | 2011 |
| Dynamic water networks in cytochrome c oxidase from Paracoccus denitrificans investigated by molecular dynamics simulations E Olkhova, MC Hutter, MA Lill, V Helms, H Michel Biophysical journal 86 (4), 1873-1889, 2004 | 114 | 2004 |
| Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD) MA Lill, V Helms The Journal of Chemical Physics 115 (17), 7993-8005, 2001 | 106 | 2001 |
| The Challenge of Predicting Drug Toxicity in silico A Vedani, M Dobler, MA Lill Basic & clinical pharmacology & toxicology 99 (3), 195-208, 2006 | 96 | 2006 |
| Virtual screening in drug design M Lill In silico models for drug discovery, 1-12, 2013 | 88 | 2013 |
| Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: application toward the simulation of structurally diverse … MA Lill, A Vedani, M Dobler Journal of medicinal chemistry 47 (25), 6174-6186, 2004 | 82 | 2004 |
| WATsite: Hydration site prediction program with PyMOL interface B Hu, MA Lill Journal of computational chemistry 35 (16), 1255-1260, 2014 | 80 | 2014 |
| Prediction of small‐molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR MA Lill, M Dobler, A Vedani ChemMedChem: Chemistry Enabling Drug Discovery 1 (1), 73-81, 2006 | 69 | 2006 |
| Compact parameter set for fast estimation of proton transfer rates MA Lill, V Helms The Journal of Chemical Physics 114 (3), 1125-1132, 2001 | 68 | 2001 |
