Combining NMR and Computational Methods for 3D Molecular Structure Determination towards Drug Development

Lead Research Organisation: University of Bristol
Department Name: Chemistry


The improvement of computational methods for determining NMR parameters will allow increased precision in the description of 3D molecular structure in solution. Increasing parallelisation and automation of the computational workflows will allow more demanding computational methods to be tested and a wider range of parameters to be explored. Approaching the basis-set limit of computation and examining the accuracy of this compared to experimental values will be crucial to maximising the precision of the structural descriptions.
These optimised methods will be applied to the design of novel molecules to be used as linkers in drug conjugates, with a view to controlling intramolecular interactions and physico-chemical properties of these compounds.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R51245X/1 01/10/2017 30/09/2021
1954848 Studentship EP/R51245X/1 18/09/2017 17/09/2021 William Gerrard
Description Machine learning methods have been found capable of predicting NMR parameters for small molecules to a chemically useful accuracy, in a tiny fraction of the time currently required to perform these calculations.
Exploitation Route Drug discovery companies would be able to use the methods developed to drastically reduce the time required for screening potential candidate molecules.
Sectors Pharmaceuticals and Medical Biotechnology