Fig. 6
From: Chemoinformatics-based enumeration of chemical libraries: a tutorial
Post-processing plots. a PCA plot generated using six structural and physicochemical descriptors (MW, HBA, HBD, SlogP, TPSA and RBs). b PMI plot. Compounds are placed in a triangle where the vertices represent rod, disc, and spherical compounds. c Consensus Diversity Plot (CDP): (1) Approved drugs, (2) DOS, (3) Bis-heterocycles, (4) Isoindolinones. Scaffold diversity is measured in the vertical axis using area under the curve (AUC) and the diversity using molecular fingerprints is measured in the horizontal axis using MACCS/Tanimoto. Diversity based on physicochemical properties is represented by the Euclidean distance of the six physicochemical properties using a continuous color scale. The relative size of the data set is represented by the size of the data point. d ADME/Tox profile of the three databases calculated with the free server FAF-Drugs. *Based on Lipinski’s Rule of Five