Andreas H. Göller
Andreas H. Göller
Bayer AG
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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
Torsional barriers in biphenyl, 2, 2′-bipyridine and 2-phenylpyridine
A Göller, UW Grummt
Chemical Physics Letters 321 (5-6), 399-405, 2000
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
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
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
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
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
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
Towards full quantum‐mechanics‐based protein–ligand binding affinities
S Ehrlich, AH Göller, S Grimme
ChemPhysChem 18 (8), 898-905, 2017
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
The Excited‐State Chemistry of Phycocyanobilin: A Semiempirical Study
AH Göller, D Strehlow, G Hermann
Chemphyschem 6 (7), 1259-1268, 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
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
σ*-Aromaticity in Three-membered Rings
A Göller, T Clark
Molecular modeling annual 6, 133-149, 2000
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
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
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
Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether‐a‐go‐go Related Gene Channel Blocking Compounds
B Nisius, AH Göller, J Bajorath
Chemical biology & drug design 73 (1), 17-25, 2009
Site of metabolism prediction based on ab initio derived atom representations
AR Finkelmann, AH Göller, G Schneider
ChemMedChem 12 (8), 606-612, 2017
Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water
AT Cavasin, A Hillisch, F Uellendahl, S Schneckener, AH Göller
Journal of chemical information and modeling 58 (5), 1005-1020, 2018
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