Skip to main content
Fig. 9 | Journal of Cheminformatics

Fig. 9

From: Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets

Fig. 9

The numbers of neighbors and Neighbor Preference Indices (NPIs) of CID 2244 (aspirin) and CID 3715 (indomethacin). Among the 108 compounds that are common to the five Series B data sets, CID 2244 and CID 3715 show the largest difference in the Neighbor Preference Index (NPI) between the PubChem-(B) and Drug-(B) sets. Note that the NPI values of the compounds for the PubChem-(B) set have opposite signs to those for the Drug-(B) sets

Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us