Johannes Kirchmair

56PUBLICATIONS
152CO-AUTHORS
Bioinformatic methods developmentPharmaceutical delivery technologiesSemi- and unsupervised learningComputational chemistryCheminformatics and quantitative structure-activity relationships
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Publications (56)

|Sep 08, 2026
Enhanced Line Search Improves Robustness and Efficiency of Pose Sampling in Protein-Ligand Docking.

|May 27, 2026
Assays for Measuring the Cell Permeability of Proteolysis-Targeting Chimeras (PROTACs): Performance, Correlations, Applicability and Recommendations.

|Apr 22, 2026
Relating Model Performance to Embedding Distributions in Molecular Machine Learning.

|Oct 29, 2025
Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data.

Daniel H Foil, Jeannette König, Kristin Herrmann

|Oct 21, 2025
Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning.

Ya Chen, Susanne Winiwarter, Roxane Axel Jacob

|Sep 15, 2025
Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data.

Hosein Fooladi, Thi Ngoc Lan Vu, Miriam Mathea

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Frequent Collaborators

10 joint publications

Christina de Bruyn Kops

10 joint publications

Ya Chen

8 joint publications

Conrad Stork

6 joint publications

Angelica Mazzolari