Table 1. The number of protein families and their protein-ligand clusters at varying cutoffs for sequence (% identity) and chemical similarity as defined by the Tanimoto coeffficient (Tc) using the extended connectivity fingerprint (ECFP6).
# Unique Ligands | #Protein Families (Providing #Protein-Ligand Clusters) | |||
---|---|---|---|---|
100%/1 | 90%/0.9 | 75%/0.75 | 60%/0.6 | |
70,219 Allosteric Ligands | 1048 (144,685) | 923 (95,955) | 858 (54,739) | 759 (24,760) |
9511 Competitive Ligands | 860 (14,215) | 757 (13,259) | 681 (9157) | 599 (5259) |