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Chris Arthur – SoC Mass Spectrometry Facility

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Presentation on theme: "Chris Arthur – SoC Mass Spectrometry Facility"— Presentation transcript:

1 Chris Arthur – SoC Mass Spectrometry Facility chris.arthur@bristol.ac.uk
Multitask Neural Networks for Biological activity prediction. Range of instrumentation available… LCMS – Orbitrap – complex mixtures (eg metabolism, Natural products extracts NanoESI – non-covalent complexes (protein-drug) MALDI – Intact larger molecules Focus has been on developing quantitative structure activity relationship (QSAR) models to predict Human Oral Bioavailability and other ADME targets. Lucy Kay Visualisation of Complex Data Sets Self Driving Chemist – Reinforcement Learning for organic synthesis planning. Input target molecule Choose retrosynthetic reaction Compatible? Stored in Neo4j No Get reagents from retro-reaction Yes Commercially available? Store reaction and update Neo4j Get synthetic route to intermediate Greg Hart

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