Andreas Luttens

Publications
Public outreach and news

Articles

Journal article: NATURE COMPUTATIONAL SCIENCE. 2025;5(4):301-312
Rapid traversal of vast chemical space using machine learning-guided docking screens
Luttens A; de Vaca IC; Sparring L; Brea J; Martinez AL; Kahlous NA; Radchenko DS; Moroz YS; Loza MI; Norinder U; Carlsson J
Article: NATURE COMMUNICATIONS. 2025;16(1):1741
Virtual fragment screening for DNA repair inhibitors in vast chemical space
Luttens A; Vo DD; Scaletti ER; Wiita E; Almlof I; Wallner O; Davies J; Kosenina S; Meng L; Long M; Mortusewicz O; Masuyer G; Ballante F; Michel M; Homan E; Scobie M; Kalderen C; Berglund UW; Tarnovskiy AV; Radchenko DS; Moroz YS; Kihlberg J; Stenmark P; Helleday T; Carlsson J
Journal article: CURRENT OPINION IN STRUCTURAL BIOLOGY. 2024;87:102829
Structure-based virtual screening of vast chemical space as a starting point for drug discovery
Carlsson J; Luttens A
Journal article: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2023;257:115419
Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists
Matricon P; Nguyen ATN; Vo DD; Baltos J-A; Jaiteh M; Luttens A; Kampen S; Christopoulos A; Kihlberg J; May LT; Carlsson J
Journal article: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2023;62(22):e202218959
Design of Drug Efficacy Guided by Free Energy Simulations of the β₂ -Adrenoceptor.
Panel N; Vo DD; Kahlous NA; Hübner H; Tiedt S; Matricon P; Pacalon J; Fleetwood O; Kampen S; Luttens A; Delemotte L; Kihlberg J; Gmeiner P; Carlsson J
Journal article: JOURNAL OF MEDICINAL CHEMISTRY. 2022;65(4):3473-3517
Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction
Begnini F; Geschwindner S; Johansson P; Wissler L; Lewis RJ; Danelius E; Luttens A; Matricon P; Carlsson J; Lenders S; Konig B; Friedel A; Sjoe P; Schiesser S; Kihlberg J
Journal article: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2022;144(7):2905-2920
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Luttens A; Gullberg H; Abdurakhmanov E; Duy DV; Akaberi D; Talibov VO; Nekhotiaeva N; Vangeel L; De Jonghe S; Jochmans D; Krambrich J; Tas A; Lundgren B; Gravenfors Y; Craig AJ; Atilaw Y; Sandstrom A; Moodie LWK; Lundkvist A; van Hemert MJ; Neyts J; Lennerstrand J; Kihlberg J; Sandberg K; Danielson UH; Carlsson J
Journal article: NATURE PROTOCOLS. 2022;17(1):177
A practical guide to large-scale docking (vol 16, pg 4799, 2021)
Bender BJ; Gahbauer S; Luttens A; Lyu J; Webb CM; Stein RM; Fink EA; Balius TE; Carlsson J; Irwin JJ; Shoichet BK
Journal article: NATURE PROTOCOLS. 2021;16(10):4799-4832
A practical guide to large-scale docking
Bender BJ; Gahbauer S; Luttens A; Lyu J; Webb CM; Stein RM; Fink EA; Balius TE; Carlsson J; Irwin JJ; Shoichet BK
Journal article: JOURNAL OF MEDICINAL CHEMISTRY. 2020;63(2):613-620
Docking Finds GPCR Ligands in Dark Chemical Matter
Ballante F; Rudling A; Zeifman A; Luttens A; Duy DV; Irwin JJ; Kihlberg J; Brea J; Isabel Loza M; Carlsson J

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Preprint: CHEMRXIV. 2023
Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens
Luttens A; Cabeza de Vaca I; Sparring L; Norinder U; Carlsson J

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