John Mitchell Group

Welcome to the John Mitchell research group

University of St Andrews

We are an Informatics and Computational Chemistry research group. Our group is based in the Purdie building on the North Haugh in St Andrews.

Research areas we are interested in are enzyme catalysis, protein-ligand interactions, molecular evolution and structural bioinformatics, computational toxicology, prediction of solubility and other molecular properties, and the classification of drugs used for doping in sport.

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The slides from John's Seminar in Edinburgh are available.

Could AI heal our diseases? Artificial Intelligence in Pharmaceutical Research and Davelopment is published in Future Medicinal Chemistry (9 Jul 2018).

Who wins - mankind or AI? Can human experts predict solubility better than computers? is available Open Access in the Journal of Cheminformatics (13 Dec 2017).

Enzyme function and its evolution is published in Current Opinion in Structural Biology (27 Oct 2017).

Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches is published online in Current Medicinal Chemistry (12 Jul 2017).

Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs) by Rachael Skyner et al. is published in CrystEngComm (3 Jan 2017).

Are the Sublimation Thermodynamics of Organic Molecules Predictable? by James McDonagh et al. is published in the Journal of Chemical Information and Modeling (17 Oct 2016).

Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies is published in Frontiers in Neuroscience (10 June 2016).

A Random Forest Model for Predicting Allosteric and Functional Sites on Proteins by Ava Sih-Yu Chen et al. is published in Molecular Informatics (21 Jan 2016)

Teaching material for CH1202, ID1003, ID1004, CH3441, CH3717, CH5714, SUPACCH, and BL4273.