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Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
Fig 8
Multi-level persistent homology on simple small molecules.
Illustration of representation ability of 
in reflecting structural perturbations among conformations of the same molecule. Left: The structural alignment of two conformations of the ligand in protein-ligand complex (PDB:1BCD). Right: The persistence diagram showing the 1st and 2nd dimensional results generated using Rips complex with 
for two conformations. It is worth noticing that the barcodes generated using Rips complex with M are identical for the two conformations.
doi: https://doi.org/10.1371/journal.pcbi.1005929.g008