Figure 9
From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
Per-AID shape-Tanimoto (ST)-optimized 3-D similarity average values. Binned distributions in 0.01 increments of the average 3-D similarity scores for non-inactive–non-inactive (NN) pairs of 1,528 AIDs in the PubChem BioAssay database, computed at the shape-Tanimoto-optimized superposition: (a) shape-Tanimoto (ST), (b) color-Tanimoto (CT), and (c) combo-Tanimoto (ComboT). “Single conformer”, “Multiple conformers (all)”, and “Multiple conformers (best)” correspond to search scenarios A, B, and E, respectively (See Table 1).