Lewis H. Mervin

According to our database, Lewis H. Mervin authored at least 18 papers between 2015 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design.

Lewis H. Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

J. Chem. Inf. Model., 2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.

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

J. Chem. Inf. Model., 2024

Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy.

Fabian Krüger, Johan Östman, Lewis H. Mervin, Igor V. Tetko, Ola Engkvist

CoRR, 2024

Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels.

Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter, Lewis H. Mervin, Adam Arany, Ola Engkvist

CoRR, 2024

Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models.

Hannah Rosa Friesacher, Ola Engkvist, Lewis H. Mervin, Yves Moreau, Adam Arany

CoRR, 2024

Temporal Evaluation of Uncertainty Quantification Under Distribution Shift.

Emma Svensson, Hannah Rosa Friesacher, Adam Arany, Lewis H. Mervin, Ola Engkvist

Proceedings of the AI in Drug Discovery - First International Workshop, 2024

Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse.

Peter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko

Proceedings of the AI in Drug Discovery - First International Workshop, 2024

Temporal Evaluation of Probability Calibration with Experimental Errors.

Hannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis H. Mervin, Ola Engkvist

Proceedings of the AI in Drug Discovery - First International Workshop, 2024

2023

Industry-Scale Orchestrated Federated Learning for Drug Discovery.

Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway, Noé Sturm, Arne Dieckmann, Oliver Fortmeier, Eric Boniface, Clément Mayer, Arnaud Gohier, Peter Schmidtke, Ritsuya Niwayama, Dieter Kopecky, Lewis H. Mervin, Prakash Chandra Rathi, Lukas Friedrich, András Formanek, Peter Antal, Jordon Rahaman, Adam Zalewski, Wouter Heyndrickx, Ezron Oluoch, Manuel Stößel, Michal Vanco, David Endico, Fabien Gelus, Thaïs de Boisfossé, Adrien Darbier, Ashley Nicollet, Matthieu Blottière, Maria Telenczuk, Van Tien Nguyen, Thibaud Martinez, Camille Boillet, Kelvin Moutet, Alexandre Picosson, Aurélien Gasser, Inal Djafar, Antoine Simon, Adam Arany, Jaak Simm, Yves Moreau, Ola Engkvist, Hugo Ceulemans, Camille Marini, Mathieu Galtier

Proceedings of the Thirty-Seventh AAAI Conference on Artificial Intelligence, 2023

2022

Industry-Scale Orchestrated Federated Learning for Drug Discovery.

Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway, Noé Sturm, Arne Dieckmann, Oliver Fortmeier, Eric Boniface, Clément Mayer, Arnaud Gohier, Peter Schmidtke, Ritsuya Niwayama, Dieter Kopecky, Lewis H. Mervin, Prakash Chandra Rathi, Lukas Friedrich, András Formanek, Peter Antal, Jordon Rahaman, Adam Zalewski, Ezron Oluoch, Manuel Stößel, Michal Vanco, David Endico, Fabien Gelus, Thaïs de Boisfossé, Adrien Darbier, Ashley Nicollet, Matthieu Blottière, Maria Telenczuk, Van Tien Nguyen, Thibaud Martinez, Camille Boillet, Kelvin Moutet, Alexandre Picosson, Aurélien Gasser, Inal Djafar, Adam Arany, Jaak Simm, Yves Moreau, Ola Engkvist, Hugo Ceulemans, Camille Marini, Mathieu Galtier

CoRR, 2022

2021

Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions.

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

J. Chem. Inf. Model., 2021

Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty.

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

J. Cheminformatics, 2021

2020

Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions.

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

J. Chem. Inf. Model., 2020

2019

Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.

Chad H. G. Allen, Lewis H. Mervin, Samar Y. Mahmoud, Andreas Bender

J. Cheminformatics, 2019

2018

Orthologue chemical space and its influence on target prediction.

Lewis H. Mervin, Krishna C. Bulusu, Leen Kalash, Avid M. Afzal, Fredrik Svensson, Mike A. Firth, Ian P. Barrett, Ola Engkvist, Andreas Bender

Bioinform., 2018

2017

Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis.

Xianjun Fu, Lewis H. Mervin, Xuebo Li, Huayun Yu, Jiaoyang Li, Siti Zuraidah Mohamad Zobir, Azedine Zoufir, Yang Zhou, Yongmei Song, Zhenguo Wang, Andreas Bender

J. Chem. Inf. Model., 2017

Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases.

Leen Kalash, Cristina Val, Jhonny Azuaje, Maria Isabel Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José M. Brea, Robert C. Glen, Eddy Sotelo, Andreas Bender

J. Cheminformatics, 2017

2015

Target prediction utilising negative bioactivity data covering large chemical space.

Lewis H. Mervin, Avid M. Afzal, Georgios Drakakis, Richard Lewis, Ola Engkvist, Andreas Bender

J. Cheminformatics, 2015