| Predicting drug metabolism: experiment and/or computation? J Kirchmair, AH Göller, D Lang, J Kunze, B Testa, ID Wilson, RC Glen, ... Nature reviews Drug discovery 14 (6), 387-404, 2015 | 516 | 2015 |
| Bayer’s in silico ADMET platform: A journey of machine learning over the past two decades AH Göller, L Kuhnke, F Montanari, A Bonin, S Schneckener, A Ter Laak, ... Drug Discovery Today 25 (9), 1702-1709, 2020 | 176 | 2020 |
| Torsional barriers in biphenyl, 2, 2′-bipyridine and 2-phenylpyridine A Göller, UW Grummt Chemical Physics Letters 321 (5-6), 399-405, 2000 | 161 | 2000 |
| Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction R Fraczkiewicz, M Lobell, AH Göller, U Krenz, R Schoenneis, RD Clark, ... Journal of chemical information and modeling 55 (2), 389-397, 2015 | 110 | 2015 |
| σ*-Aromaticity of Substituted 1H-Phosphirenium Cations and Substituted Silacyclopropenes A Göller, H Heydt, T Clark The Journal of Organic Chemistry 61 (17), 5840-5846, 1996 | 94 | 1996 |
| CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory M Hennemann, A Friedl, M Lobell, J Keldenich, A Hillisch, T Clark, ... ChemMedChem: Chemistry Enabling Drug Discovery 4 (4), 657-669, 2009 | 88 | 2009 |
| Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical … S Schneckener, S Grimbs, J Hey, S Menz, M Osmers, S Schaper, ... Journal of chemical information and modeling 59 (11), 4893-4905, 2019 | 80 | 2019 |
| Melloddy: Cross-pharma federated learning at unprecedented scale unlocks benefits in qsar without compromising proprietary information W Heyndrickx, L Mervin, T Morawietz, N Sturm, L Friedrich, A Zalewski, ... Journal of chemical information and modeling 64 (7), 2331-2344, 2023 | 62 | 2023 |
| Efficient Regioselective Synthesis of 6-Amino-5-benzoyl-1-Substituted 2(1H)-Pyridinones H Schirok, C Alonso-Alija, J Benet-Buchholz, AH Göller, R Grosser, ... The Journal of organic chemistry 70 (23), 9463-9469, 2005 | 62 | 2005 |
| Towards full quantum‐mechanics‐based protein–ligand binding affinities S Ehrlich, AH Göller, S Grimme ChemPhysChem 18 (8), 898-905, 2017 | 61 | 2017 |
| Photophysics of arylene and heteroaryleneethinylenes E Birckner, UW Grummt, AH Göller, T Pautzsch, DAM Egbe, M Al-Higari, ... The Journal of Physical Chemistry A 105 (45), 10307-10315, 2001 | 54 | 2001 |
| Utility of protein structures in overcoming ADMET-related issues of drug-like compounds F Stoll, AH Göller, A Hillisch Drug discovery today 16 (11-12), 530-538, 2011 | 51 | 2011 |
| The Excited‐State Chemistry of Phycocyanobilin: A Semiempirical Study AH Göller, D Strehlow, G Hermann Chemphyschem 6 (7), 1259-1268, 2005 | 50 | 2005 |
| In silico prediction of buffer solubility based on quantum-mechanical and HQSAR-and topology-based descriptors AH Göller, M Hennemann, J Keldenich, T Clark Journal of chemical information and modeling 46 (2), 648-658, 2006 | 47 | 2006 |
| σ*-Aromaticity in Three-membered Rings A Göller, T Clark Molecular modeling annual 6, 133-149, 2000 | 45 | 2000 |
| Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures S Schmitz, J Seibert, K Ostermeir, A Hansen, AH Göller, S Grimme The Journal of Physical Chemistry B 124 (18), 3636-3646, 2020 | 40 | 2020 |
| Detailed energy decomposition of the rotational barrier in 2, 2′-bipyridine: a density functional study AH Göller, UW Grummt Chemical physics letters 354 (3-4), 233-242, 2002 | 39 | 2002 |
| Site of metabolism prediction based on ab initio derived atom representations AR Finkelmann, AH Göller, G Schneider ChemMedChem 12 (8), 606-612, 2017 | 35 | 2017 |
| Similarity-based classifier using topomers to provide a knowledge base for hERG channel inhibition B Nisius, AH Göller Journal of chemical information and modeling 49 (2), 247-256, 2009 | 35 | 2009 |
| MetScore: site of metabolism prediction beyond cytochrome P450 enzymes AR Finkelmann, D Goldmann, G Schneider, AH Göller ChemMedChem 13 (21), 2281-2289, 2018 | 33 | 2018 |
Gisbert SchneiderETH ZurichVerified email at ethz.ch