Figure 11
Shape fingerprint design. Plot of conformer count (blue line) [left Y-axis], cumulative % conformers (red line) [right Y-axis], unique-shape Tanimoto (green line) [right Y-axis], and fingerprint Tanimoto (purple line) [right Y-axis] as a function of conformer volume (Å3). The fingerprint Tanimoto indicates the seven volume regions of the reference shape and its corresponding ST minimum distance between reference shapes.