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Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more
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Sigma Factors as Potential Targets to Enhance Recombinant Protein Expression2025 Biotechnology and Bioengineering article Computer Science Computational Drug Discovery Methods Open access
Laura Pohlen, Emily García, Luz María Martínez, Noemí Flores, Jochen Büchs, Guillermo Gosset, +1 more
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A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more
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Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
4citations -
Patient-specific Boolean models of signaling networks guide personalized treatments2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Arnau Montagud, Jonas Béal, Luis Tobalina, Pauline Traynard, Vigneshwari Subramanian, Bence Szalai, +6 more
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Reusability and composability in process description maps: RAS-RAF-MEK-ERK signalling2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Alexander Mazein, Adrien Rougny, Jonathan R. Karr, Julio Sáez-Rodríguez, Marek Ostaszewski, Reinhard Schneider
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A Community Challenge for Pancancer Drug Mechanism of Action Inference from Perturbational Profile Data2021 SSRN Electronic Journal preprint Computer Science Computational Drug Discovery Methods Open access
Eugene F. Douglass, Robert J. Allaway, Bence Szalai, Wenyu Wang, Tingzhong Tian, Adrià Fernández‐Torras, +22 more
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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
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Prediction of Sustainability Related Properties: Data Science Methods with Incorporated Prior Knowledge2020 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Computer Science Computational Drug Discovery Methods
Gulnara Shavalieva, Pietro Postacchini, Stavros Papadokonstantakis
0citations -
Deep End-To-End Learning on Molecular Graphs for Physico-Chemical Property Prediction using Graph Neural Networks : 8th - 9th July 2020 ; 3rd International Conference on Machine Learning an AI in (bio)Chemical Engineering2020 RWTH Publications (RWTH Aachen) conference-paper Computer Science Computational Drug Discovery Methods Open access
Jan G. Rittig, Artur M. Schweidtmann, Andrea Anna König, Manuel Dahmen, Martin Grohe, Alexander Mitsos
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