Figure 14
From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
Demonstrated multi-conformer effects using AID 491. Effects of employing multiple conformers per compound upon 3-D similarity of non-inactive compounds tested in AID 491. Panel (a) shows the dendrogram based on 2-D similarity among eight compounds selected from 60 non-inactive compounds in AID 491. The dendrograms for the 3-D shape-optimized combo-Tanimoto (ComboTST-opt) similarity are shown in panels (b) and (c) for a single conformer per compound and ten diverse conformers per compound, respectively. Panel (d) compares conformer superpositions between two of the non-inactive compounds (CIDs 490518 and 505938). LID stands for the local conformer identifier, which represents different conformers of a compound.