Figure 1.

Physicochemical properties of BRCD-3D (3D Biologically-relevant Representative Compound Database) ligands and classifications of their corresponding targets. (A–F) Properties distribution of the ligands, calculated by Pipeline Pilot 8.5. MW: molecular weight; AlogP: the octanol-water partition coefficient; HBAs: the count of hydrogen bond acceptors; HBDs: the count of hydrogen bond donors; PSA: polar surface area; RBs: the number of rotatable bonds; (G) Pie chart of the enzyme types of the targets. Details are shown in Supplementary Materials Table S3; (H) Pie chart of the SCOP classification of the targets. Entries without SCOP annotations are not taken into account. Details are shown in Supplementary Materials Table S4.