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

por Laufkötter, Oliver, Sturm, Noé, Bajorath, Jürgen, Chen, Hongming, Engkvist, Ola
Publicado 2019

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

por March-Vila, Eric, Pinzi, Luca, Sturm, Noé, Tinivella, Annachiara, Engkvist, Ola, Chen, Hongming, Rastelli, Giulio
Publicado 2017

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

por Humbeck, Lina, Morawietz, Tobias, Sturm, Noe, Zalewski, Adam, Harnqvist, Simon, Heyndrickx, Wouter, Holmes, Matthew, Beck, Bernd
Publicado 2021

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

por Simm, Jaak, Humbeck, Lina, Zalewski, Adam, Sturm, Noe, Heyndrickx, Wouter, Moreau, Yves, Beck, Bernd, Schuffenhauer, Ansgar
Publicado 2021

Identification of Compounds That Interfere with High‐Throughput Screening Assay Technologies

por David, Laurianne, Walsh, Jarrod, Sturm, Noé, Feierberg, Isabella, Nissink, J. Willem M., Chen, Hongming, Bajorath, Jürgen, Engkvist, Ola
Publicado 2019

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

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