Should ddG use median instead of the average?

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

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Should ddG use median instead of the average? #194

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

If we are measuring the free energy of the pocket, and in some cases the molecule is going to escape the pocket, then the average is going to significantly change the results. Would not median help in this case?