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Papers matching “ligand screening” 7

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Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Alzbeta Tuerkova, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, +4 more

2

citations
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
2020 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

5

citations
MetalDock: an open access docking tool for easy and reproducible docking of metal complexes
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Matthijs L. A. Hakkennes, Francesco Buda, Sylvestre A. Bonnet

1

citations
Machine Learning-aided Discovery of Novel Chemotype Antagonists for G Protein-coupled Receptors: The Case of the Adenosine A 2A Receptor
2023 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

2

citations
Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR
2023 Preprints.org preprint Computer Science Computational Drug Discovery Methods Open access

Benjamin Philipp Joseph, Verena Weber, Lisa Knüpfer, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Sybille Krauß, +2 more

2

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

1

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

0

citations

7 results