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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Fig. 3

Dissection of the spectrophore vector using a hypothetical example. Each value represents the maximal interaction energy value V(c, p) between property p and cage c as calculated according Eq. 1, optimized by rotating the molecule in the box and keeping the largest value. Only shown are the spectrophore values calculated with cages 1, 2, 11 and 12

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