Luttens A., Cabeza de Vaca I., Sparring L., Brea J., Martinez A. L., Kahlous N. A., Radchenko D. S., Moroz Y. S., Loza M. I., Norinder U., Carlsson J.
Rapid Traversal of Chemical Space using Conformal Prediction Guided Docking Screens
Nature Computational Science, 5, 301-312, 2025. https://doi.org/10.1038/s43588-025-00777-x
Luttens A., Vo Duc D., Scaletti R. E., Košenina S., Davies J., Wiita E., Almlöf I., Wallner O., Meng L., Long M., Mortusewicz O., Homan E., Scobie M., Ballante F., Berglund W. U., Kalderén C., Kihlberg J., Stenmark P., Helleday T., Carlsson J.
Virtual Fragment Screening for DNA Repair Inhibitors in Vast Chemical Space
Nature Communications, 16, 1741, 2025. https://doi.org/10.1038/s41467-025-56893-9
Carlsson J., Luttens A.
Structure-based Virtual Screening of Vast Chemical Space as a Starting Point for Drug Discovery
Current Opinion in Structural Biology, 87, 102829, 2024, https://doi.org/10.1016/j.sbi.2024.102829
Luttens A., Gullberg H., Abdurakhmanov E., Vo Duc D., Akaberi D., Talibov V. O., Nekhotiaeva N., Vangeel L., De Jonghe S., Jochmans D., Krambrich J., Tas A., Lundgren B., Gravenfors Y., Craig A. J., Atilaw Y., Sandström A., Moodie L. W. K., Lundkvist Å., van Hemert M. J., Neyts J., Lennerstrand J., Kihlberg J., Sandberg K., Danielson U. H., Carlsson J.
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Journal of American Chemical Society, 144, 7, 2905–2920, 2022. https://doi.org/10.1021/jacs.1c08402
Our research aims to accelerate drug discovery using computational models. By combining detailed modeling of protein-ligand complexes at the atomic scale with high-throughput experimental validation, we drive the discovery and development of novel therapeutics.
Tung Dao Quang
Last updated: 2025-12-02
Content Responsible: Hampus Pehrsson Ternström(hampus.persson@scilifelab.uu.se)