Figure 13
From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
Demonstrated multi-conformer effects using AID 1033. Effects of employing multiple conformers per compound upon 3-D similarity of the non-inactive compounds tested in AID 1033. Eight compounds in panel (a) are non-inactive in AID 1033. Panel (b) depicts the dendrogram that shows the 2-D similarity among the eight structures, computed using the PubChem subgraph fingerprints. The dendrograms for the 3-D shape-optimized combo-Tanimoto (ComboTST-opt) similarity are shown in panels (c) and (d) for a single conformer per compound and ten diverse conformers per compound, respectively. Panel (e) compares conformer superpositions between two of the non-inactive compounds (CIDs 668798 and 1246750). LID stands for the local identifier, which represents different conformers of a compound.