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ORCIDLewis H. Mervin
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- affiliation: University of Cambridge, Centre for Molecular Informatics, UK
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2020 – today
- 2024
[j10]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:
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64(7): 2331-2344 (2024)- [j9]Lewis H. Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist:
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. J. Chem. Inf. Model. 64(14): 5365-5374 (2024) - [c4]Hannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis H. Mervin, Ola Engkvist:
Temporal Evaluation of Probability Calibration with Experimental Errors. AIDD@ICANN 2024: 13-20 - [c3]Peter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko:
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse. AIDD@ICANN 2024: 98-115 - [c2]Emma Svensson, Hannah Rosa Friesacher, Adam Arany, Lewis H. Mervin, Ola Engkvist:
Temporal Evaluation of Uncertainty Quantification Under Distribution Shift. AIDD@ICANN 2024: 132-148 - [i3]Hannah Rosa Friesacher, Ola Engkvist, Lewis H. Mervin, Yves Moreau, Adam Arany:
Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models. CoRR abs/2407.14185 (2024) - [i2]Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter, Lewis H. Mervin, Adam Arany, Ola Engkvist:
Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels. CoRR abs/2409.04313 (2024) - 2023
- [c1]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:
Industry-Scale Orchestrated Federated Learning for Drug Discovery. AAAI 2023: 15576-15584 - 2022
- [i1]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:
Industry-Scale Orchestrated Federated Learning for Drug Discovery. CoRR abs/2210.08871 (2022) - 2021
- [j8]Lewis H. Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian P. Barrett, Andreas Bender, Ola Engkvist:
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty. J. Cheminformatics 13(1): 62 (2021) - [j7]Maria-Anna Trapotsi, Lewis H. Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Ian P. Barrett, Andreas Bender:
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions. J. Chem. Inf. Model. 61(3): 1444-1456 (2021) - 2020
- [j6]Lewis H. Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender:
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions. J. Chem. Inf. Model. 60(10): 4546-4559 (2020)
2010 – 2019
- 2019
- [j5]Chad H. G. Allen, Lewis H. Mervin, Samar Y. Mahmoud, Andreas Bender:
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity. J. Cheminformatics 11(1): 36:1-36:19 (2019) - 2018
- [j4]Lewis H. Mervin, Krishna C. Bulusu, Leen Kalash, Avid M. Afzal, Fredrik Svensson, Mike A. Firth, Ian P. Barrett, Ola Engkvist, Andreas Bender:
Orthologue chemical space and its influence on target prediction. Bioinform. 34(1): 72-79 (2018) - 2017
- [j3]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:
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. J. Cheminformatics 9(1): 67:1-67:19 (2017) - [j2]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:
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis. J. Chem. Inf. Model. 57(3): 468-483 (2017) - 2015
- [j1]Lewis H. Mervin, Avid M. Afzal, Georgios Drakakis, Richard Lewis, Ola Engkvist, Andreas Bender:
Target prediction utilising negative bioactivity data covering large chemical space. J. Cheminformatics 7: 51:1-51:16 (2015)
Coauthor Index
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