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Biological and Medicinal Chemistry

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Lewis Mervin

5 results in Authors: Lewis Mervin

Theoretical and Computational Chemistry

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

959

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Biological and Medicinal Chemistry

Conformal efficiency as a metric for comparative model assessment befitting federated learning

Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noe Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Yves Moreau, Hugo Ceulemans

434

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Theoretical and Computational Chemistry

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

287

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Biological and Medicinal Chemistry

Multitask Bioactivity Predictions Using Structural Chemical and Cell Morphology Information

Maria-Anna Trapotsi, Ian Barrett, Lewis Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Andreas Bender

513

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Biological and Medicinal Chemistry

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, 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, Balasz Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans

1,233

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