~/wtreyde (main) $ whoami

Wojtek Treyde_

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Wojtek Treyde

// about

I'm a PhD student in the groups of Fernanda Duarte and Christopher Schofield at the University of Oxford. I apply computational chemistry and machine learning to problems in drug discovery, particularly for antimicrobial resistance.

Previously I worked in Mohammed AlQuraishi's group at Columbia, Frauke Gräter's group at HITS Heidelberg, and as a visiting scholar in Rob Paton's group at Colorado State.

I also co-organise the Science through Computation Initiative.

// selected publications

European Journal of Medicinal Chemistry · 2026, 316, 118995

Cephalosporins are potent SARS-CoV-2 main protease inhibitors

D.-G. Muntean, W. Treyde, D. Laczi, S. M. Laidlaw, E. Salah, H. Choudhry, M. W. Carroll, F. Duarte, C. J. Schofield, L. Brewitz

AI for Accelerated Materials Design - ICLR 2026

ASTRA: Statistically Robust Model Selection from Cross-Validation

W. Treyde & F. Duarte

Patterns · 2026, 7

Organizing across disciplines to tackle shared computational challenges

W. Treyde, A. Kwiatkowski, J. Achterberg, D. Akarca, M. Buttenschoen, R. T. Byrne, K. Didi, K. Kordova, J. Lála, J. Langford, A. M. Mroz, P. Radmard, F. T. Szczypiński, E. Sevenster, I. Van den Bossche, M. Wójcik

RSC Medicinal Chemistry · 2025, 16, 6351–6367

C6-Alkoxy substituted penicillins are potent non-covalently binding inhibitors of the SARS-CoV-2 main protease

D.-G. Muntean, W. Treyde, L. Kinena, E. Salah, H. Choudhry, F. Duarte, L. Brewitz, C. J. Schofield

Proceedings of MLCB 2024, PMLR · 2024, 261, 129–152.

QuickBind: A Light-Weight And Interpretable Molecular Docking Model

W. Treyde, S. C. Kim, N. Bouatta, M. AlQuraishi

RSC Advances · 2022, 12, 34557–34564

Bond dissociation energies of X–H bonds in proteins

W. Treyde, K. Riedmiller, F. Gräter

// experience

research

2023 –

DPhil Student

University of Oxford · Duarte & Schofield groups

2023

Core Infrastructure Intern

Schrödinger, Inc. · Mannheim, Germany

2022 – 2023

Master's Thesis

Columbia University · AlQuraishi group

2021 – 2022

Research Intern

HITS Heidelberg & Colorado State · Gräter & Paton groups

2020

Bachelor's Thesis

BASF SE · Ludwigshafen, Germany

education

2023 – 2027

DPhil in Organic Chemistry

University of Oxford

2020 – 2022

M.Sc. in Molecular Systems Engineering

Max Planck School Matter to Life

2017 – 2020

B.Sc. in Chemistry

University of Heidelberg

// get in touch

Interested in computational chemistry, ML for science, or just want to chat? Feel free to reach out.