Andreas H. Göller

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Gisbert SchneiderETH ZurichVerifierad e-postadress på ethz.ch
Johannes KirchmairUniversity of ViennaVerifierad e-postadress på univie.ac.at
Ian D WilsonImperial College, LondonVerifierad e-postadress på imperial.ac.uk
robert c. glenCambridge University and Imperial College LondonVerifierad e-postadress på cam.ac.uk
Matthias HennemannComputer-Chemistry-Center, University of Erlangen-NurembergVerifierad e-postadress på fau.de
Floriane MontanariOwkinVerifierad e-postadress på owkin.com
Robert FraczkiewiczSimulations Plus, Inc.Verifierad e-postadress på simulations-plus.com
Stefan GrimmeProfessor Universität BonnVerifierad e-postadress på thch.uni-bonn.de
Jan H. JensenUniversity of CopenhagenVerifierad e-postadress på chem.ku.dk
Nicolai ReePostdoc @University of Copenhagen in colab with Bayer AGVerifierad e-postadress på alumni.ku.dk
Daniel Ayuk Mbi EgbeProf. Dr. rer. nat. habil. in Organic Chemistry, Johannes Kepler University Linz, AustriaVerifierad e-postadress på jku.at
Robert D. ClarkAdjunct Prof. of Informatics, Indiana University (BloomingtonVerifierad e-postadress på indiana.edu
Christoph BauerAssociate Principal Scientist, Astra Zeneca, Gothenburg, SwedenVerifierad e-postadress på astrazeneca.com
Lea SeepPhD Student, University BonnVerifierad e-postadress på uni-bonn.de
Stephan EhrlichPrincipal Scientist, UCBVerifierad e-postadress på ucb.com
Andreas HansenAkademischer Oberrat, Mulliken Center for Theoretical Chemistry, University of BonnVerifierad e-postadress på thch.uni-bonn.de
Jürgen BajorathProfessor of Life Science Informatics, University of BonnVerifierad e-postadress på bit.uni-bonn.de
Eric Marsaultuniversité de SherbrookeVerifierad e-postadress på usherbrooke.ca
Alexander BirkmannVerifierad e-postadress på aicuris.com
Niels SvenstrupCydan II, IncVerifierad e-postadress på cydanco.com

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Andreas H. Göller

Bayer AG

Verifierad e-postadress på bayer.com

Computational Chemistry


Titel Sortera efter citat Sortera efter år Sortera efter titel	Citeras av Citeras av	År
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	456	2015
Torsional barriers in biphenyl, 2, 2′-bipyridine and 2-phenylpyridine A Göller, UW Grummt Chemical Physics Letters 321 (5-6), 399-405, 2000	158	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	123	2020
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pK_a Prediction R Fraczkiewicz, M Lobell, AH Göller, U Krenz, R Schoenneis, RD Clark, ... Journal of chemical information and modeling 55 (2), 389-397, 2015	102	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	93	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	85	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	63	2019
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	59	2005
Towards full quantum‐mechanics‐based protein–ligand binding affinities S Ehrlich, AH Göller, S Grimme ChemPhysChem 18 (8), 898-905, 2017	54	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	53	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	48	2011
The Excited‐State Chemistry of Phycocyanobilin: A Semiempirical Study AH Göller, D Strehlow, G Hermann Chemphyschem 6 (7), 1259-1268, 2005	48	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	45	2006
σ*-Aromaticity in Three-membered Rings A Göller, T Clark Molecular modeling annual 6, 133-149, 2000	43	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	39	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	35	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	34	2020
Site of metabolism prediction based on ab initio derived atom representations AR Finkelmann, AH Göller, G Schneider ChemMedChem 12 (8), 606-612, 2017	32	2017
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	31	2009
Robust molecular representations for modelling and design derived from atomic partial charges AR Finkelmann, AH Göller, G Schneider Chemical Communications 52 (4), 681-684, 2016	30	2016

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