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.

// highlights

hackathon · 7/2026

o2h Group Prize — Building an AI Scientist Hackathon

Built a prototype of the "Druggabilitome," combining large-scale binder generation, multi-agent orchestration, and AI-driven literature analysis to identify promising protein–binder pairs for drug discovery.

hackathon · 7/2026

Judge — Nucleate UK's MaterialHack

spotlight presentation · 9/2024

QuickBind: A Light-Weight And Interpretable Molecular Docking Model

MLCB 2024, Seattle, USA.

talk · 7/2024

Battling Bugs with Bytes: Computational Approaches to Antibiotics Discovery

GRS Computational Chemistry, Portland, USA.

award · 9/2020

Dr Reuß Prize

University of Heidelberg

award · 6/2020

Studienstiftung des deutschen Volkes

Scholarship for bachelor's and master's studies

award · 10/2019

Deutschlandstipendium

Scholarship for bachelor's studies

// selected publications

Chemistry – A European Journal · 2026, e71248

Substrate-Selective Inhibition of the SARS-CoV-2 Papain-Like Protease: Inhibition of Hydrolysis of Human Over Viral Substrates

S. Sharma, P. A. C. Wing, W. Treyde, S. Basak, S. D. Draganov, T. Andrews-Clark, E. Salah, P. Lukacik, C. Strain-Damerell, A. Pinto-Fernández, M. A. Walsh, F. Duarte, C. J. Schofield, L. Brewitz

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