2025
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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
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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
2024
- 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
2023
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Matricon P.†, Nguyen A.†, Vo Duc D.†, Baltos J-A.†, Jaiteh M., Luttens A., Kampen S., Christopoulos A., Kihlberg J., May L.‡, Carlsson J.‡, Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists, European Journal of Medicinal Chemistry, 257, 115419, 2023. https://doi.org/10.1016/j.ejmech.2023.115419
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Panel N.†, Vo Duc D.†, Kahlous A. N., Hübner H., Tiedt S., Matricon P., Pacalon J., Fleetwood O., Kampen S., Luttens A., Delemotte L., Kihlberg J., Gmeiner P.‡, Carlsson J.‡, Design of drug efficacy guided by free energy simulations of G protein-coupled receptors, Angewandte Chemie International Edition, 62, e2022189, 2023. https://doi.org/10.1002/anie.202218959
2022
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Begnini F., Geschwindner S., Johansson P., Wissler L., Lewis R. J, Danelius E., Luttens A., Matricon P., Carlsson J., Lenders S. König B., Friedel A., Sjö P., Schiesser S.‡, Kihlberg J.‡, Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction, Journal of Medicinal Chemistry, 65, 4, 3473–3517, 2022. https://doi.org/10.1021/acs.jmedchem.1c01975
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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
2021
- Bender J. B.†, Gahbauer S.†, Luttens A., Lyu J., Webb C. M., Stein R. M., Fink E. A., Balius T. E., Carlsson J., Irwin J. J., Shoichet B. K.‡, A practical guide to large-scale docking, Nature Protocols, 6, 4799–4832, 2021. https://doi.org/10.1038/s41596-021-00597-z
2020
- Ballante F.†, Rudling A.†, Zeifman A.†, Luttens A., Vo Duc D., Irwin J. J., Kihlberg J., Brea J., Loza M. I., Carlsson J.‡, Docking Finds GPCR Ligands in Dark Chemical Matter, Journal of Medicinal Chemistry, 63, 2, 613–620, 2020. https://doi.org/10.1021/acs.jmedchem.9b01560