📣 Pleased to share that the second part of Rachael Pirie's PhD work on 3D shape similarity methods is now available in the Proceedings of the Royal Society A!
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Code: github.com/RPirie96/KQM...
Article: royalsocietypublishing.org/doi/10.1098/...
Shape similarity between molecules is a concept used by chemists for virtual screening,
with the goal of reducing the cost and duration of drug discovery campaigns. This
paper reports an entirely nove...
