Molecular Similarity Searching and Kaehler Quantization

Dr Stuart Hall (University of Newcastle)

Thursday 12th October, 2023 14:00-15:00 Maths 311B/ZOOM (ID: 876 5397 1717)

Abstract

I will report on joint work with Daniel Cole, Rachael Pirie, and Tommy Murphy.  When looking for potential drug targets, Chemists have vast databases of molecules that that they could in theory synthesise.  Molecules with a similar 'shape' to known active drug-like molecules provide good candidates for further investigation. We use the theory of Kaehler Quantization to attempt to produce a notion of the distance between two molecular surfaces. I will try to give an overview of the theory and report on how effective it is at picking suitable targets.

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