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Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers2021 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access
Agastya P. Bhati, Shunzhou Wan, Austin Clyde, Mathis Bode, Mikhail Titov, André Merzky, +20 more
42citations -
Fi-score: a novel approach to characterise protein topology and aid in drug discovery studies2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Austė Kanapeckaitė, Claudia Beaurivage, MATTHEW J. HANCOCK, Erik Verschueren
2citations -
Drug combination prediction for cancer treatment using disease-specific drug response profiles and single-cell transcriptional signatures2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Daniel Osorio, Parastoo Shahrouzi, Xavier Tekpli, Vessela Nedelcheva Kristensen, Marieke L. Kuijjer
4citations -
Machine Learning-aided Discovery of Novel Chemotype Antagonists for G Protein-coupled Receptors: The Case of the Adenosine A 2A Receptor2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Rui Pedro Ribeiro, Dirk DB Bier, Bernd Neumaier, Paolo Carloni, Alejandro Giorgetti, +1 more
2citations -
MultiGML: Multimodal Graph Machine Learning for Prediction of Adverse Drug Events2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Sophia Krix, Lauren Nicole DeLong, Sumit Madan, Daniel Domingo‐Fernándéz, Ashar Ahmad, Sheraz Gul, +2 more
3citations -
Predicting clinical drug response from model systems by non-linear subspace-based transfer learning2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Soufiane M. C. Mourragui, Marco Loog, Daniël J. Vis, Kat S Moore, Anna G. Manjón, Mark A. van de Wiel, +2 more
9citations