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Figure 13 | Journal of Cheminformatics

Figure 13

From: PubChem3D: Biologically relevant 3-D similarity

Figure 13

Separation between actives and inactives. An example of clear separation between 3-D similarities of 0.45 (see Table 5), the four active compounds from AID 672: (a) shows 2-D and 3-D similarity dendrograms generated using the PubChem Structure Clustering tool; (b) shows the respective 2-D similarity values (lower triangle) and 3-D similarity values (upper triangle); and (c) shows a representative alignment showing how CID 647501 is 3-D similar to CID 787437 (ST/CT 0.73/0.28), despite low 2-D similarity (0.56).

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