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Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen2021 ACS Pharmacology & Translational Science article Computer Science Computational Drug Discovery Methods Open access cited by 8 patents
Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Bernhard Ellinger, +26 more
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Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L2021 International Journal of Molecular Sciences article Computer Science Computational Drug Discovery Methods Open access
Elisa Costanzi, Maria Kuzikov, Francesca Esposito, Simone Albani, Nicola Demitri, Barbara Giabbai, +5 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 Dynamics2021 ACS Pharmacology & Translational Science article 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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Stratification and prediction of drug synergy based on target functional similarity2020 npj Systems Biology and Applications article Computer Science Computational Drug Discovery Methods Open access
Mi Yang, Patricia Jaaks, Jonathan R. Dry, Mathew J. Garnett, Michael P. Menden, Julio Sáez-Rodríguez
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The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access
Thalea Schlender, Markus Viljanen, Jan N. van Rijn, Felix Mohr, Willie J.G.M. Peijnenburg, Holger H. Hoos, +2 more
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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 -
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson2022 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider
27citations -
Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease2021 Scientific Reports article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Michael G. Sugiyama, Haotian Cui, Dar’ya S. Redka, Mehran Karimzadeh, Edurne Rujas, Hassaan Maan, +16 more
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Expanding the boundaries of ligand–target modeling by exascale calculations2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access
Viacheslav Bolnykh, Giulia Rossetti, Ursula Röthlisberger, Paolo Carloni
19citations -
Methodological challenges in translational drug response modeling in cancer: A systematic analysis with FORESEE2020 PLoS Computational Biology article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Lisa-Katrin Schätzle, Ali Hadizadeh Esfahani, Andreas Schuppert
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Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
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Blind prediction of toluene/water partition coefficients using COSMO-RS: results from the SAMPL9 challenge2023 Physical Chemistry Chemical Physics article Computer Science Computational Drug Discovery Methods
Thomas Nevolianis, Raja Ahmed, Arnim Hellweg, Michael Diedenhofen, Kai O. Leonhard
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