Thierry Langer

38PUBLICATIONS
103CO-AUTHORS
Biomolecular modelling and designAutomated software engineeringTheoretical quantum chemistryMolecular targetsCheminformatics and quantitative structure-activity relationships
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Publications (38)

|Jul 10, 2026
From the Gut to the Brain: Modeling Intestinal Absorption and Assessing Blood-Brain-Barrier Permeability of Small-Molecule Drugs by IAM Chromatography.

|May 13, 2026
GRIPHIN: grids of pharmacophore interaction fields for affinity prediction.

|Mar 23, 2026
AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline.

Christian Fellinger, Marion Sappl, András Szabadi

|Jan 13, 2026
Application of Semiempirical Quantum Mechanical Methods To Accurately Estimate Ligand-Binding Structure in Biological Systems: Protein Kinase Case Study.

Charles-Alexandre Mattelaer, Roberto Fino, Christian Permann

|Dec 17, 2025
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23.

Sara Tkaczyk, Thierry Langer, Marcus Wieder

|Dec 13, 2025
Support Vector Machine Identification of Small Molecule Binders to an Understudied Allosteric Site of SARS-CoV-2 Mpro for Next-Generation PROTAC-Based Therapeutics.

Enrico Mario Alessandro Fassi, Nedra Mekni, Marco Albani

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Frequent Collaborators

10 joint publications

Thomas Seidel

5 joint publications

Gert Lubec

4 joint publications

Stefan Boresch

4 joint publications

Martin Zehl