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Accelerating drug discovery using molecular modeling and machine learning – Andreas Luttens' group

Our research aims to accelerate drug discovery using computational models. By combining detailed modeling of protein-ligand complexes at the atomic scale with extensive experimental validation, we drive the discovery and development of novel therapeutics.

Our research

Recent access to virtual libraries containing billions of readily synthesizable compounds has opened novel avenues for early-phase drug discovery. Deploying state-of-the-art machine learning models on Sweden’s powerful supercomputers, we cost-effectively pinpoint the most promising molecules for experimental evaluation. Initial projects in the Luttens lab will focus on the design of potent antibiotics to combat Gram-negative bacteria and developing new drug modalities targeting flaviviruses. At the same time, we are eager to broaden the scope of our research and are actively pursuing exciting collaborations with national and international groups seeking to leverage our experience in computer-assisted drug discovery.

 

Publications

All publications from group members

  • Journal article: NATURE COMPUTATIONAL SCIENCE. 2025;5(4):301-312
    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
    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
    Carlsson J; Luttens A
  • Journal article: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2023;257:115419
    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
    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
  • Preprint: CHEMRXIV. 2023
    Luttens A; Cabeza de Vaca I; Sparring L; Norinder U; Carlsson J
  • Journal article: JOURNAL OF MEDICINAL CHEMISTRY. 2022;65(4):3473-3517
    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
    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
    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
    Bender BJ; Gahbauer S; Luttens A; Lyu J; Webb CM; Stein RM; Fink EA; Balius TE; Carlsson J; Irwin JJ; Shoichet BK
  • Article: JOURNAL OF MEDICINAL CHEMISTRY. 2020;63(2):613-620
    Ballante F; Rudling A; Zeifman A; Luttens A; Duy DV; Irwin JJ; Kihlberg J; Brea J; Isabel Loza M; Carlsson J
Keywords:
Artificial Intelligence Machine Learning
Content reviewer:
Sara Lidman
04-09-2025