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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
5citations -
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
62citations -
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses2022 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access cited by 15 patents
Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc Vo, Dario Akaberi, V. Talibov, +19 more
253citations -
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, José Carlos Gómez-Tamayo, Eelke Bart Lenselink, Steven Wink, Steven W. Hiemstra, Chi Chung Lam, +6 more
3citations -
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
27citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Network Pharmacologic Study of Active Constituents from Wild Chrysanthemum Against Novel Coronavirus2023 Textile Bioengineering and Informatics Symposium (TBIS) conference-paper Computer Science Computational Drug Discovery Methods
Yingchen Zhang, Hongyan Wu, Zhen-Zhong Qiu, Xian-An Zhang, Xu Song, Jing-Wen Cheng, +2 more
0citations -
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations
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