Fig. 2: The comparison of the example molecules which are generated by AR-SBDD, DiffSBDD and PMDM, and from the test set, respectively.
From: A dual diffusion model enables 3D molecule generation and lead optimization based on target pockets
The molecules are targeting GLUTATHIONE S-TRANSFERASE (PDB id: 14GS), a complexed Crystal Structure of Cyclophilin (PDB id: 2RMA), and Pantothenate kinase (PDB id: 3AF2), respectively.
