Fig. 1

Virtual screening of sc-PDB subpockets for similarity to the core cavity TNF-α. The inner pocket of TNF-α (PDB ID 6OOY) is converted as a cloud of points with pharmacophoric properties (orange: hydrophobic and aromatic, blue: H-bond donor and positive ionizable, red: H-bond acceptor, H-bond donor and acceptor, and negative ionizable, white: dummy) and compared to the corresponding point clouds originating from fragment-bound subpockets of sc-PDB ligands