Bernd Beck - researchr alias

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Viewing Publication 1 - 16 from 16

2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary InformationWouter 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. jcisd, 64(7):2331-2344, 2024. [doi]

2021

Splitting chemical structure data sets for federated privacy-preserving machine learningJaak Simm, Lina Humbeck, Adam Zalewski, Noé Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer. jcheminf, 13(1):96, 2021. [doi]

2020

Diversifying chemical libraries with generative topographic mappingArkadii I. Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek. jcamd, 34(7):805-815, 2020. [doi]

2019

Multi-task generative topographic mapping in virtual screeningArkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek. jcamd, 33(3):331-343, 2019. [doi]

2015

The impact of data integrity on decision making in early lead discoveryBernd Beck, Daniel Seeliger, Jan M. Kriegl. jcamd, 29(9):911-921, 2015. [doi]

2014

Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular InteractionTim Geppert, Bernd Beck. jcisd, 54(4):1093-1102, 2014. [doi]

2010

OWChristian Kramer, Bernd Beck, Timothy Clark. jcisd, 50(3):429-436, 2010. [doi]

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifierChristian Kramer, Bernd Beck, Timothy Clark. jcisd, 50(3):404-414, 2010. [doi]

2009

F-Values for Multiple Linear RegressionChristian Kramer, Christofer S. Tautermann, David J. Livingstone, David W. Salt, David C. Whitley, Bernd Beck, Timothy Clark. jcisd, 49(1):28-34, 2009. [doi]

2005

A support vector machine approach to classify human cytochrome P450 3A4 inhibitorsJan M. Kriegl, Thomas Arnhold, Bernd Beck, Thomas Fox. jcamd, 19(3):189-201, 2005. [doi]

2001

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor PressureAndrew J. Chalk, Bernd Beck, Timothy Clark. jcisd, 41(4):1053-1059, 2001. [doi]

A Quantum Mechanical/Neural Net Model for Boiling Points with Error EstimationAndrew J. Chalk, Bernd Beck, Timothy Clark. jcisd, 41(3):457-462, 2001. [doi]

2000

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogPBernd Beck, Andreas Breindl, Timothy Clark. jcisd, 40(4):1046-1051, 2000. [doi]

1998

Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized StructuresBernd Beck, Anselm H. C. Horn, John E. Carpenter, Timothy Clark. jcisd, 38(6):1214-1217, 1998. [doi]

1997

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methodsBernd Beck, Timothy Clark, Robert C. Glen. jcc, 18(6):744-756, 1997. [doi]

1994

The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic PotentialsBernd Beck, Guntram Rauhut, Timothy Clark. jcc, 15(10):1064-1073, 1994.

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