mat_public_data_promiscuous_DBS4_sort.csv

Datastet called DBS4 from the study "High Impact: The Role of Promiscuous Binding Site in Polypharmacology". The 7.267 pockets are named according to the ligand (HET code from the Protein Data Bank), the protein (PDB code), the letter of the protein chain, and the numero of the ligand by chain (differs from 1 if there is more than 1 ligand in the chain), separated by underscores. The pocket cluster and ligand cluster columns are the name of each clusters, respectively 481 pocket clusters and 1.969 ligand clusters. The name of the 3.488 ligands correspond to the HET codes from the Protein Data Bank. The promiscuity of Druggable Binding Site (DBS), corresponding to pocket clusters) is leveled in 3 categories : Selective (S), Moderately Promiscuous (MP) and Highly Promiscuous (HP) meaning that DBS interact with respectively only one, two or three, or more than three ligand-clusters. The promiscuity of Ligand clusters is leveled in 2 categories : Selective (S), they bind to only one DBS and Promiscuous (Prom), they bind to several DBS.