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Learn about our technology, the way we work, and the success stories behind our latest case studies.

AlphaFold 3 is great — but it still needs human help to get chemistry right

Steinkellner, G., Kroutil, W., Gruber, K., Gruber, C.C. Nature 637, 548 (2025).
https://doi.org/10.1038/d41586-025-00111-5

Regioselective Hydration of Terpenes with Cofactor-Independent Carotenoid 1,2-Hydratase

Angewandte Chemie International Edition

Horz, P., Härterich, N., Schneider, A. et al. Angew. Chem. Int. Ed. 64, e202505942 (2025).
https://doi.org/10.1002/anie.202505942

Data-Driven Construction of an Imine Reductase Library Capable of Broad-Scope Reductive Amination at Equimolar Substrate Concentrations.

Berger, S., Grimm, C., Cespugli, M. et al. ACS ChemRxiv (2024).
https://chemrxiv.org/engage/chemrxiv/article-details/676023126dde43c90858c858

Substrate-Binding Cavity Engineering of the Lipoxygenase from Pseudomonas aeruginosa to Produce 8S- and 11S-Hydroxyeicosatetraenoic Acids

Seo, E., Lee, H., Hwang, S. et al. ACS Sustainable Chem. Eng. 13, 80-90 (2024). https://doi.org/10.1021/acssuschemeng.4c05400

The Development and Opportunities of Predictive Biotechnology

ChemBioChem

Nestl, B.M., Nebel, B.A., Resch, V., Schürmann, M., Tischler, D. ChemBioChem 25, e202300863 (2024). https://doi.org/10.1002/cbic.202300863

Cavity-Based Discovery of New Fatty Acid Photodecarboxylases

ChemBioChem

Simić, S., Cespugli, M., Hetmann, M.C., et al. ChemBioChem 25, e202400631 (2024). https://doi.org/10.1002/cbic.202400631

Synthesis of Substituted Acyclic and Cyclic N-Alkylhydrazines by Enzymatic Reductive Hydrazinations

ChemBioChem

Borlinghaus, N., Calabrese, D., Lauterbach, L., Nestl, B.M. ChemBioChem 26, e202400700 (2024).
https://doi.org/10.1002/cbic.202400700

CavitOmiX Drug Discovery: Engineering Antivirals with Enhanced Spectrum and Reduced Side Effects for Arboviral Diseases

Parigger, L., Krassnigg, A., Hetmann, M. et al. Viruses 16, 1186 (2024).
https://www.nature.com/articles/s41597-024-03403-z

Folding the human proteome using BioNeMo: A fused dataset of structural models for machine learning purposes

Hetmann, M., Parigger, L., Sirelkhatim, H. et al. Sci Data 11, 591 (2024).
https://www.nature.com/articles/s41597-024-03403-z

AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak

Parigger L, Krassnigg A, Grabuschnig S, et al. Microbiol Spectr 11:e02315-23 (2023).
https://doi.org/10.1128/spectrum.02315-23

Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX

Scientific Reports

Hetmann, M., Langner, C., Durmaz, V. et al. Sci Rep 13, 11783 (2023).
https://www.nature.com/articles/s41598-021-83761-5

Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations

Scientific Reports

Köchl, K., Schopper, T., Durmaz, V. et al. Sci Rep 13, 774 (2023).
https://www.nature.com/articles/s41598-023-27636-x

Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs

Frontiers in Medicin

Parigger, L., Krassnigg, A., Schopper, T., Singh, A., Tappler, K., Köchl, K., Hetmann, M., Gruber, K., Steinkellner, G. and Gruber, C.C. (2022) Front. Med. 9:1061142.
https://www.frontiersin.org/articles/10.3389/fmed.2022.1061142/full

Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2

Scientific Reports

Singh, A., Steinkellner, G., Köchl, K. et al. Sci Rep 11, 4320 (2021).
https://www.nature.com/articles/s41598-021-83761-5

Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference

Scientific Reports

Durmaz, V., Köchl, K., Krassnigg, A. et al. Sci Rep 12, 14534 (2022).
https://www.nature.com/articles/s41598-022-18507-y

Structural basis for inhibition of the AAA-ATPase Drg1 by diazaborine

Nature Communications

Prattes, M., Grishkovskaya, I., Hodirnau, VV. et al. Nat Commun 12, 3483 (2021).
https://www.nature.com/articles/s41467-021-23854-x

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

iScience

Gorgulla, C., Padmanabha Das, K.M., Leigh, K. E. et al. iScience, Volume 24, Issue 2, 102021.
https://www.cell.com/iscience/fulltext/S2589-0042(20)31218-9

Criteria for Engineering Cutinases: Bioinformatics Analysis of Catalophores

Catalysts

Fortuna, S., Cespugli, M., Todea, A., et al. Catalysts 2021, 11, 784.
https://www.mdpi.com/2073-4344/11/7/784

The sustainable synthesis of levetiracetam by an enzymatic dynamic kinetic resolution and an ex-cell anodic oxidation

Green Chemistry

Arndt, S., Grill, B., Schwab, H., Steinkellner, G. et al. Green Chem., 2021, 23, 388-395.
https://pubs.rsc.org/en/content/articlelanding/2021/gc/d0gc03358h

A Fungal Ascorbate Oxidase with Unexpected Laccase Activity

Molecular Sciences

Braunschmid, V., Fuerst, S., Perz, V., et al. Int. J. Mol. Sci. 2020, 21, 5754.
https://www.mdpi.com/1422-0067/21/16/5754 h

Identification of promiscuous ene-reductase activity by mining structural databases using active site constellations

Nature Communications

Steinkellner, G., Gruber, C., Pavkov-Keller, T. et al. Nat Commun 5, 4150 (2014).
https://www.nature.com/articles/ncomms5150

Determining novel enzymatic functionalities using three-dimensional point clouds representing physico chemical properties of protein cavities

Gruber, K., Steinkellner, G., Gruber C.C.
https://patents.google.com/patent/US20150302142A1/en

Discovering dominant viral variants and their implications for host-protein binding

Nature Portfolio

Gruber C.C., Singh, A. & Resch V.
https://go.nature.com/3ZpObFN

Deceiving viruses: a blueprint for fighting future outbreaks and pandemics?

Nature Portfolio

Gruber, C.C., Köchl, K., Krassnigg, A., Schopper, T., Resch, V.
https://go.nature.com/3QO7SUk

Innophore's 3D point clouds provide a head start in monitoring emerging SARS-CoV-2 variant

Nature Portfolio

Gruber, C.C., Resch, V.
https://go.nature.com/3NebrBk

POSTER I A new way of searching: Exploring the mutational landscape of enzymatic active sites using 3D point clouds

Katharina Rauchenwald-Köchl, Chiara Gasbarri, Tobias Schopper, Marco Cespugli, Ursula Kahler, Bettina M. Nestl, Georg Steinkellner & Christian C. Gruber

POSTER I AI in support of drug off-target effect research: the CavitOmiX Copilot

Chiara Gasbarri, Katharina Rauchenwald-Köchl, Lena Parigger, Haris Rudalija, Michael Hetmann, Markus Fleck, Tobias Schopper, Georg Steinkellner & Christian C. Gruber

POSTER I Exploring IREDs with Catalophore-AI: Shifting Frontier for Broad-Scope Reductive Aminations

Bettina M. Nestl, Marco Cespugli, Andreas Krassnigg, Tobias Schopper, Alice Guarneri, Chiara Gasbarri, Georg Steinkellner, Christian C. Gruber, Irene Marzuoli, Hans Iding, Serena Bisagni, Kurt Püntener, Francis Gosselin, Sarah A. Berger, Christopher Grimm, Joerg H. Schrittwieser & Wolfgang Kroutil

POSTER I DrugSolver CavitomiX: A novel cavity-based computational pipeline for rapid drug-repurposing delivers two novel inhibitors of viral replication of SARS-CoV-2

Hetmann M., Langner C., Durmaz V., Cespugli M., Köchl K., Krassnigg A., Groiss S., Loibner M., Ruau D., Zatloukal K., Gruber K., Steinkellner G. & Gruber C.

POSTER I virus.watch: Monitoring SARS-CoV-2 variants in cooperation with Amazon Web Services

Vedat Durmaz, Katharina Köchl, Andreas Krassnigg, Lena Parigger, Michael Hetmann, Amit Singh, Daniel Nutz, Alexander Korsunsky, Ursula Kahler, Centina König, Lee Chang, Marius Krebs, Riccardo Bassetto, Tea Pavkov-Keller, Verena Resch, Karl Gruber, Georg Steinkellner & Christian C. Gruber

POSTER I An integrated approach: Discovering dominating viral variants and their implications for host-protein binding

Amit Singh, Georg Steinkellner, Katharina Köchl, Karl Gruber, Christian C. Gruber

POSTER I The SARS-CoV-2 main protease is mutating Implications for emerging resistance to antivirals

Lena Parigger, Andreas Krassnigg, Tobias Schopper, Amit Singh, Katharina Tappler, Katharina Köchl, Michael Hetmann, Karl Gruber, Georg Steinkellner, Christian C. Gruber

POSTER I Variant-specific SARS-CoV-2 decoys: New perspectives for up-to-date COVID-19 treatment

Katharina Köchl, Tobias Schopper, Vedat Durmaz, Lena Parigger, Amit Singh, Andreas Krassnigg, Marco Cespugli, Wei Wu, Xiaoli Yang, Yanchong Zhang, Welson Wen-Shang Wang, Crystal Selluski, Tiehan Zhao, Xin Zhang, Caihong Bai, Leon Lin, Yuxiang Hu, Zhiwei Xie, Zaihui Zhang, Jun Yan, Kurt Zatloukal, Karl Gruber, Georg Steinkellner, Christian C. Gruber