Publications by authors named "Bernd Beck"

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MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Lina Humbeck, Bernd Beck

J Chem Inf Model· April 2024

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Splitting chemical structure data sets for federated privacy-preserving machine learning.
Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm, Wouter Heyndrickx, Bernd Beck

J Cheminform· December 2021

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Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.
Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Bernd Beck

Molecules· November 2021

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Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling.
Arkadii Lin, Igor I Baskin, Gilles Marcou, Dragos Horvath, Bernd Beck

Mol Inform· December 2020

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Diversifying chemical libraries with generative topographic mapping.
Arkadii Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek

J Comput Aided Mol Des· July 2020

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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research.
Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Bernd Beck

Front Pharmacol· November 2019

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Multi-task generative topographic mapping in virtual screening.
Arkadii Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek

J Comput Aided Mol Des· March 2019

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The impact of data integrity on decision making in early lead discovery.
Bernd Beck, Daniel Seeliger, Jan M Kriegl

J Comput Aided Mol Des· September 2015

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Industrial applications of in silico ADMET.
Bernd Beck, Tim Geppert

J Mol Model· July 2014

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Fuzzy matched pairs: a means to determine the pharmacophore impact on molecular interaction.
Tim Geppert, Bernd Beck

J Chem Inf Model· April 2014

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BioProfile--extract knowledge from corporate databases to assess cross-reactivities of compounds.
Bernd Beck

Bioorg Med Chem· September 2012

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Insolubility classification with accurate prediction probabilities using a MetaClassifier.
Christian Kramer, Bernd Beck, Timothy Clark

J Chem Inf Model· March 2010

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A surface-integral model for log P OW.
Christian Kramer, Bernd Beck, Timothy Clark

J Chem Inf Model· March 2010

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A consistent dataset of kinetic solubilities for early-phase drug discovery.
Christian Kramer, Tilmann Heinisch, Thilo Fligge, Bernd Beck, Timothy Clark

ChemMedChem· September 2009

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Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression.
Christian Kramer, Christofer S Tautermann, David J Livingstone, David W Salt, David C Whitley, Bernd Beck

J Chem Inf Model· January 2009

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A composite model for HERG blockade.
Christian Kramer, Bernd Beck, Jan M Kriegl, Timothy Clark

ChemMedChem· February 2008

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Multivariate modeling of cytochrome P450 3A4 inhibition.
Jan M Kriegl, Lennart Eriksson, Thomas Arnhold, Bernd Beck, Erik Johansson

Eur J Pharm Sci· April 2005

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A support vector machine approach to classify human cytochrome P450 3A4 inhibitors.
Jan M Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox

J Comput Aided Mol Des· March 2005

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Descriptors, physical properties, and drug-likeness.
Matthias Brüstle, Bernd Beck, Torsten Schindler, William King, Timothy Mitchell

J Med Chem· August 2002

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Cyclipostins, novel hormone-sensitive lipase inhibitors from Streptomyces sp. DSM 13381. II. Isolation, structure elucidation and biological properties.
Laszló Vértesy, Bernd Beck, Mark Brönstrup, Klaus Ehrlich, Michael Kurz

J Antibiot (Tokyo)· May 2002

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