Figure 12
From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
Deviation from random of per-AID color-Tanimoto (CT)-optimized 3-D similarity average values. Deviation of the CT-optimized 3-D similarity scores for non-inactive–non-inactive (NN) pairs of 1,528 AIDs from the corresponding average for the random compound pairs, computed using both a single conformer and best multiple (ten) diverse conformers per compound: (a) CT-optimized ST, (b) CT-optimized CT, and (c) CT-optimized ComboT. The deviations are binned with increment of 0.1 standard deviation (σ) unit. “Single” and “Multiple” refer to search scenarios A and E, respectively (See Table 1).