Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

by Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist
Published 2019-08-01

On the Integration of In Silico Drug Design Methods for Drug Repurposing

by Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli
Published 2017-05-01

Don’t Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models

by Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck
Published 2021-11-01

Splitting chemical structure data sets for federated privacy-preserving machine learning

by Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer
Published 2021-12-01

Machine learning proteochemometric models for Cereblon glue activity predictions

by Francis J. Prael, III, Jiayi Cox, Noé Sturm, Peter Kutchukian, William C. Forrester, Gregory Michaud, Jutta Blank, Lingling Shen, Raquel Rodríguez-Pérez
Published 2024-12-01

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

by Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noé Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Ansgar Schuffenhauer, Yves Moreau, Hugo Ceulemans
Published 2023-12-01

Industry-scale application and evaluation of deep learning for drug target prediction

by Noé Sturm, Andreas Mayr, Thanh Le Van, Vladimir Chupakhin, Hugo Ceulemans, Joerg Wegner, Jose-Felipe Golib-Dzib, Nina Jeliazkova, Yves Vandriessche, Stanislav Böhm, Vojtech Cima, Jan Martinovic, Nigel Greene, Tom Vander Aa, Thomas J. Ashby, Sepp Hochreiter, Ola Engkvist, Günter Klambauer, Hongming Chen
Published 2020-04-01