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Cambridge MedChem Consulting

Shape distribution for fragment collections

I’ve now updated the physicochemical property profiles of all the fragment collections I have access to, including the categorisation into rod-, disc- or sphere-like shapes I described last week.

I thought it might be interesting to generate a plot of all 170,000 fragments to look at the distribution. I actually viewed the results in Vortex as shown below. This tool makes it easy to colour by “shape” and also allows me to highlight a few structures that appear at the extremism of the plot.