Fig. 1.
From: Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors
PARP1 and its inhibitors. A Cartoon illustration of the PARP1 protein. Catalytic domain co-crystalized with ligand (Olaparib) was based on the protein structure of PARP1 (PDB code 7KK4). B Structures of several PARP1 inhibitors from three generations (Olaparib is the third-generation inhibitor on the right). Benzamide scaffold common to all FDA-approved PARP1 inhibitors shown in yellow