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Research at St Andrews

John B. O. Mitchell


John B. O. Mitchell
Postal address:
School of Chemistry
Biomolecular Sciences Building
North Haugh
St Andrews
United Kingdom


Direct phone: +44 (0)1334 467259

Research overview

The interface between biology and chemistry is fertile ground for the development of new computational techniques. Yet it is still hard to predict protein-ligand binding, model protein folding or design effective pharmaceutical products.

Enzyme-catalysed reactions are ubiquitous and essential to the chemistry of life. Structures, gene sequences, mechanisms, metabolic pathways and kinetic data are currently spread between many different databases and throughout the literature. We have created MACiE, the world's first comprehensive electronic database of the chemical mechanisms of enzymatic reactions. We are using MACIE to investigate fundamental questions about the chemistry of enzyme functions, their evolution, and their substrate specificity. 

Improving the prediction of solubility is essential to reduce the current unacceptable attrition rate in drug development. We are developing methods to predict aqueous solubility for drug-like molecules, and hope to move on to study its dependence on pH, salt effects and crystal polymorphism. We have developed a number of predictive methods for solubility, of which the most successful is based on a Random Forest of decision trees. We are also using computational chemistry to calculate the various energy terms associated with solvation. This work spans quantum chemistry, molecular simulation, QSAR and chemical informatics.

Additional information about the current Mitchell Group can be found here:

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