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Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway2020 Computational Toxicology article Computer Science Computational Drug Discovery Methods Open access
Florentina Troger, Johannes Delp, Melina Funke, Wanda van der Stel, Claire Colas, Marcel Leist, +2 more
22citations -
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 -
IMI European Lead Factory — democratizing access to high-throughput screening2021 Nature Reviews Drug Discovery article Computer Science Computational Drug Discovery Methods Open access
Philip S. Jones, Sylviane Boucharens, Stuart P. McElroy, Angus J. Morrison, Saman Honarnejad, Stan van Boeckel, +58 more
4citations -
Proteochemometric Modeling Identifies Chemically Diverse Norepinephrine Transporter Inhibitors2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Brandon J. Bongers, Hubert J. Sijben, Peter B. R. Hartog, Andrey Tarnovskiy, Adriaan P. IJzerman, Laura H. Heitman, +1 more
8citations -
ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern2022 Journal of Computational Chemistry article Computer Science Computational Drug Discovery Methods Open access
Pim N.H. Wassenaar, Emiel Rorije, Martina G. Vijver, Willie J.G.M. Peijnenburg
12citations -
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Alzbeta Tuerkova, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, +4 more
24citations -
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
23citations -
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 -
Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Khaled Essa, Kian Noorman van der Dussen, Yao Yao, Bente T.M. Bleijs, Natalia V. Ortiz Zacarı́as, Laura H. Heitman, +4 more
1citations
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