Fig. 8

Comparison of the NPI values of 108 compounds for the MeSH-(B), Protein3D-(B), PharmAct-(B), and Drug-(B) sets with those for the PubChem-(B) set. A positive ΔNPI value for a given data set indicates that a compound has a stronger 2-D neighbor preference in that data set than in the PubChem-(B) set. On the contrary, a negative ΔNPI value indicates a stronger 3-D neighbor preference