Markus Orsi, PhD

Post Doctorate Scientist, F. Hoffmann-La Roche

about

role
Post Doctorate Scientist, Roche
focus
Machine learning for drug discovery
before
PhD in cheminformatics, University of Bern
tools
Python · PyTorch · RDKit
outside
swimming · running · cooking · books

now

Building ML models for drug-safety endpoints at Roche, reading more sci-fi than I should, and slowly talking myself into an actual triathlon.

updated August 2026

projects

mapchiral

Chiral version of the MinHashed Atom-Pair fingerprint for stereoaware molecular similarity.

Pythoncheminformaticsnatural products

mxfp-python

Open-source Python/RDKit implementation of the MXFP fingerprint.

PythonRDKit

pdga

Genetic algorithm for peptide design and drug discovery.

Pythondrug-designpeptides

confgen

Generate 3D conformers from SMILES, pick the median conformer, and export as PDB.

PythonRDKitPyMOL

research

Predicting CYP450 Induction and PXR Activation with Machine Learning Approaches: Challenges and Opportunities

M. Orsi, M. Gätzner, A. Thieme, N. Milani, J. Napoli, M. Reutlinger, K. Umehara, J. Kirchmair, A. Morger, J. Clifton

ChemRxiv · 2026

Assigning the stereochemistry of natural products by machine learning

M. Orsi, J. Reymond

Journal of Cheminformatics · 2026

Large chemical spaces—Modeling and searching of large chemical spaces

M. Orsi, J. Reymond

Elsevier eBooks · 2025