Video: Predicting crystal lattice energies from molecular structure

CSD Drug Subset

In this short video presentation Dawn Geatches and Rebecca Mackenzie from the STFC Hartree Centre explain how the Centre's expertise in High Powered Computing has enabled a combined atomistic and statistical approach to predicting crystal lattice energies for drug compounds from their molecular structures alone.

Lattice energies are important because they can be used to describe the solid-state properties of drug molecules, properties which are critical to the stability and bioavailability of pharmaceutical drug products. However experimental lattice energy data for drug molecules is hard to come by. High Power Computing can potentially solve this problem by providing calculated lattice energies to plug the data gap.

Through the support of the ADDoPT project, Dawn and Rebecca have been able to thoroughly and rigorously test the assumptions behind the the current default 'go-to' approaches for calculating lattice energy for the first time, and have identified the optimum atomistic and statistical models to use, taking out time-consuming work and producing a robust, multi-method, modelling standard.