Lewis H. Mervin

22 papers A* 1Journal 18Unranked 3

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models. J. Cheminformatics Hannah Rosa Friesacher, Ola Engkvist, Lewis H. Mervin, Yves Moreau, Adam Arany
2025	J	`jnl`	Publishing neural networks in drug discovery might compromise training data privacy. J. Cheminformatics Fabian Krüger, Johan Östman, Lewis H. Mervin, Igor V. Tetko, Ola Engkvist
2025	J	`jnl`	Temporal Distribution Shift in Real-World Pharmaceutical Data: Implications for Uncertainty Quantification in QSAR Models. CoRR Hannah Rosa Friesacher, Emma Svensson, Susanne Winiwarter, Lewis H. Mervin, Adam Arany, Ola Engkvist
2024	J	`jnl`	Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models. CoRR Hannah Rosa Friesacher, Ola Engkvist, Lewis H. Mervin, Yves Moreau, Adam Arany
2024	J	`jnl`	Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels. CoRR Emma Svensson, Hannah Rosa Friesacher, Susanne Winiwarter, Lewis H. Mervin, Adam Arany, Ola Engkvist
2024	J	`jnl`	MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 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
2024	J	`jnl`	Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy. CoRR Fabian Krüger, Johan Östman, Lewis H. Mervin, Igor V. Tetko, Ola Engkvist
2024	J	`jnl`	QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design. J. Chem. Inf. Model. Lewis H. Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist
2024	—	`conf`	Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse. AIDD@ICANN Peter B. R. Hartog, Emma Svensson, Lewis H. Mervin, Samuel Genheden, Ola Engkvist, Igor V. Tetko
2024	J	`jnl`	Reinvent 4: Modern AI-driven generative molecule design. J. Cheminformatics Hannes H. Loeffler, Jiazhen He, Alessandro Tibo, Jon Paul Janet, Alexey Voronov, Lewis H. Mervin, Ola Engkvist
2024	—	`conf`	Temporal Evaluation of Probability Calibration with Experimental Errors. AIDD@ICANN Hannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis H. Mervin, Ola Engkvist
2024	—	`conf`	Temporal Evaluation of Uncertainty Quantification Under Distribution Shift. AIDD@ICANN Emma Svensson, Hannah Rosa Friesacher, Adam Arany, Lewis H. Mervin, Ola Engkvist
2023	A*	`conf`	Industry-Scale Orchestrated Federated Learning for Drug Discovery. AAAI 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
2022	J	`jnl`	Industry-Scale Orchestrated Federated Learning for Drug Discovery. CoRR 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
2021	J	`jnl`	Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions. J. Chem. Inf. Model. Maria-Anna Trapotsi, Lewis H. Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Ian P. Barrett, Andreas Bender
2021	J	`jnl`	Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty. J. Cheminformatics Lewis H. Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian P. Barrett, Andreas Bender, Ola Engkvist
2020	J	`jnl`	Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions. J. Chem. Inf. Model. Lewis H. Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender
2019	J	`jnl`	Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity. J. Cheminformatics Chad H. G. Allen, Lewis H. Mervin, Samar Y. Mahmoud, Andreas Bender
2018	J	`jnl`	Orthologue chemical space and its influence on target prediction. Bioinform. Lewis H. Mervin, Krishna C. Bulusu, Leen Kalash, Avid M. Afzal, Fredrik Svensson, Mike A. Firth, Ian P. Barrett, Ola Engkvist, Andreas Bender
2017	J	`jnl`	Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases. J. Cheminformatics Leen Kalash, Cristina Val, Jhonny Azuaje, María Isabel Loza, Fredrik Svensson, Azedine Zoufir, Lewis H. Mervin, Graham Ladds, José M. Brea, Robert C. Glen, Eddy Sotelo, Andreas Bender
2017	J	`jnl`	Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis. J. Chem. Inf. Model. 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
2015	J	`jnl`	Target prediction utilising negative bioactivity data covering large chemical space. J. Cheminformatics Lewis H. Mervin, Avid M. Afzal, Georgios Drakakis, Richard Lewis, Ola Engkvist, Andreas Bender