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Figure 5 | Journal of Cheminformatics

Figure 5

From: Optimal assignment methods for ligand-based virtual screening

Figure 5

Optimal atom assignment using the two-step hierarchical assignment. Result of an optimal assignment using the two-step hierarchical assignment approach with the case differentiation of the pairwise atom similarity calculation. The hierarchical assignment reduces the number of topological errors and shows a substructure preserving mapping. The mapping of the carbon atom of the condensed ring system onto the nitrogen of the nitro group is an example of the sixth case and results in a penalized mapping.

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