Christian C. Gruber

Graz, 8010, Austria

Last Updated: 09/26/2026

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Found 27 publications

Ligand-agnostic off-target site prediction for early toxicity screening by leveraging point cloud-based protein cavity analysis.

Ligand-agnostic off-target site prediction for early toxicity screening by leveraging point cloud-based protein cavity analysis.

Journal: Briefings in bioinformatics
Published: March 20, 2026

Crystal Structure and Conformational Dynamics of N─N Bond-Forming Piperazate Synthase.

Crystal Structure and Conformational Dynamics of N─N Bond-Forming Piperazate Synthase.

Journal: Chembiochem : a European journal of chemical biology
Published: March 17, 2026

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

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

Journal: Nature
Published: January 14, 2025

Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.

Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.

Journal: Chembiochem : a European journal of chemical biology
Published: July 30, 2024

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

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

Journal: Viruses
Published: June 30, 2024

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

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

Journal: Scientific data
Published: December 05, 2023

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

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

Journal: Microbiology spectrum
Published: October 24, 2023

A community effort in SARS-CoV-2 drug discovery.

A community effort in SARS-CoV-2 drug discovery.

Journal: Molecular informatics
Published: September 29, 2023

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

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

Journal: Scientific reports
Published: April 26, 2023

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

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

Journal: Frontiers in medicine
Published: October 04, 2022

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

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

Journal: Scientific reports
Published: August 17, 2022

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.

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.

Journal: Scientific reports
Published: December 17, 2021
Showing 1-12 of 27

Last Updated: 09/26/2026