Bernd Beck

16 papers Journal 16
YearRankTypeTitle / Venue / Authors
2024 J jnl
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
J. Chem. Inf. Model.
Wouter Heyndrickx, Lewis H. Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans
2021 J jnl
Splitting chemical structure data sets for federated privacy-preserving machine learning.
J. Cheminformatics
Jaak Simm, Lina Humbeck, Adam Zalewski, Noé Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer
2020 J jnl
Diversifying chemical libraries with generative topographic mapping.
J. Comput. Aided Mol. Des.
Arkadii I. Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2019 J jnl
Multi-task generative topographic mapping in virtual screening.
J. Comput. Aided Mol. Des.
Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
2015 J jnl
The impact of data integrity on decision making in early lead discovery.
J. Comput. Aided Mol. Des.
Bernd Beck, Daniel Seeliger, Jan M. Kriegl
2014 J jnl
Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction.
J. Chem. Inf. Model.
Tim Geppert, Bernd Beck
2010 J jnl
A Surface-Integral Model for Log
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2010 J jnl
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier.
J. Chem. Inf. Model.
Christian Kramer, Bernd Beck, Timothy Clark
2009 J jnl
Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical
J. Chem. Inf. Model.
Christian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark
2005 J jnl
A support vector machine approach to classify human cytochrome P450 3A4 inhibitors.
J. Comput. Aided Mol. Des.
Jan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox
2001 J jnl
A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation.
J. Chem. Inf. Comput. Sci.
Andrew J. Chalk, Bernd Beck, Timothy Clark
2001 J jnl
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure.
J. Chem. Inf. Comput. Sci.
Andrew J. Chalk, Bernd Beck, Timothy Clark
2000 J jnl
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP.
J. Chem. Inf. Comput. Sci.
Bernd Beck, Andreas Breindl, Timothy Clark
1998 J jnl
Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures.
J. Chem. Inf. Comput. Sci.
Bernd Beck, Anselm H. C. Horn, John E. Carpenter, Timothy Clark
1997 J jnl
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods.
J. Comput. Chem.
Bernd Beck, Timothy Clark, Robert C. Glen
1994 J jnl
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.
J. Comput. Chem.
Bernd Beck, Guntram Rauhut, Timothy Clark