Andreas H. Göller

Top papers

• Predicting drug metabolism: experiment and/or computation?

  Johannes Kirchmair, Andreas H. Göller, Dieter Lang, et al.·2015·Nature Reviews Drug Discovery
  ↗ 497OA
• Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

  Andreas H. Göller, Lara Kuhnke, Floriane Montanari, et al.·2020·Drug Discovery Today
  ↗ 210OA
• Torsional barriers in biphenyl, 2,2′-bipyridine and 2-phenylpyridine

  Andreas H. Göller, U.‐W. Grummt·2000·Chemical Physics Letters
  ↗ 131
• Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve <i>in Silico</i> p<i>K</i>_a Prediction

  Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, et al.·2014·Journal of Chemical Information and Modeling
  ↗ 108OA
• MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

  Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, et al.·2023·Journal of Chemical Information and Modeling
  ↗ 105OA
• Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

  Sebastian Schneckener, Sergio Grimbs, Jessica Hey, et al.·2019·Journal of Chemical Information and Modeling
  ↗ 99
• CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory

  Matthias Hennemann, Arno Friedl, Mario Lobell, et al.·2009·ChemMedChem
  ↗ 91
• σ*-Aromaticity of Substituted 1<i>H</i>-Phosphirenium Cations and Substituted Silacyclopropenes

  Andreas H. Göller, H. Heydt, Timothy Clark·1996·The Journal of Organic Chemistry
  ↗ 86
• Towards full Quantum‐Mechanics‐based Protein–Ligand Binding Affinities

  Stephan Ehrlich, Andreas H. Göller, Stefan Grimme·2017·ChemPhysChem
  ↗ 68
• Efficient Regioselective Synthesis of 6-Amino-5-benzoyl-1-Substituted 2(1<i>H</i>)-Pyridinones

  Hartmut Schirok, Cristina Alonso‐Alija, Jordi Benet‐Buchholz, et al.·2005·The Journal of Organic Chemistry
  ↗ 53
• Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

  Sarah Schmitz, Jakob Seibert, Katja Ostermeir, et al.·2020·The Journal of Physical Chemistry B
  ↗ 49
• Utility of protein structures in overcoming ADMET-related issues of drug-like compounds

  Friederike Stoll, Andreas H. Göller, Alexander Hillisch·2011·Drug Discovery Today
  ↗ 48