Data-driven discovery of new first-row metal catalysts for pharmaceutical synthesis

This project is one of a number that are in competition for funding from the University of Bath for entry in October 2027.

Overview of the Research:

Iron, cobalt, nickel and copper are abundant, inexpensive and remarkably versatile. They can access distinctive reactivity, such as one-electron pathways and radical intermediates, that opens new ways to build complex molecules. But controlling that reactivity is difficult, which has limited their widespread adoption in pharmaceutical synthesis. Learning to harness it selectively is the key to unlocking their full potential.

This PhD project tackles that challenge using ligands that actively participate in electron transfer. A central focus is understanding how electronic properties of metal complexes can be exploited to control catalytic reactivity. By designing these “redox-active” ligands, you will explore how to tune the behaviour of first-row metals, with the aim of discovering new catalytic reactions and new ways of assembling pharmaceutically relevant compounds. Your catalysts will be applied to drug-like molecules and medicinally important scaffolds, giving the project a clear route to impact in drug discovery and development.

The project is distinctive in how it approaches this – putting data at the heart of catalyst discovery. Alongside traditional synthetic chemistry, we use Digital Chemistry tools: high-throughput experimentation and automated screening to test reaction conditions rapidly, and machine learning/AI and computation to interpret results, understand mechanism and predict what to try next. Together these approaches allow you to move from idea to answer far faster than conventional methods, and to ask questions which would ordinarily be out of reach. Mechanistic investigations will reveal why your catalysts work, feeding directly into the next generation of ligand design. Our lab integrates automation, data and synthetic chemistry rather than treating then separately.

You will gain:

• Hands-on training in ligand and metal complex synthesis, catalysts and mechanistic investigation
• Experience applying new catalysts to pharmaceutically relevant reactions and compounds, from reaction discovery through to drug-like targets
• Practical skills in automation, computation and data-driven experimentation

This highly interdisciplinary project provides an excellent foundation for careers in both academia and industry, where these skills are increasingly important in modern chemical research and drug development.

References:

1. ACS Catal. 2025 15, 817-827

2. J. Am. Chem. Soc. 2025 147, 31175-31186

3. J. Am. Chem. Soc. 2025 147, 42406-42415