Dr Julien Michel has collaborated with the software company Cresset under InnovateUK funding to integrate the open source software SOMD developed in his group for the past 7 years into Cresset's fully featured graphical user interface Flare, optimised for use in industry. SOMD is used to carry out Free Energy Perturbation calculations to predict compound activities of drug-like molecules ahead of expensive synthesis and bioactivity assays.
Successful collaboration to commercialise molecular modelling software
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