Fig. 3

Example poses taken from a benchmark HsPARP1 VS. Docked ligand poses are shown in green, and the HsPARP1 receptor (PDB: 6BHV) is shown in blue. The atoms used to define the hydrogen-bond and \(\pi\)-\(\pi\) LigGrep filters (metallic spheres) are labeled with an asterisk and dagger, respectively. a Olaparib, with a generally correct docked pose that passed all LigGrep filters. The crystallographic pose is shown in pink. b Tricinolone acetophenonide (NSC37641), a high-scoring decoy molecule, had a top-scoring docked pose did not pass LigGrep filters (in pink), but a lower-scoring pose that did (in green). c Compound 33, with an incorrect docked pose that nevertheless passed LigGrep filters. The crystallographic pose is shown in pink. d Amitriptyline, a true ligand that could not have passed LigGrep filters, regardless of pose accuracy. The crystallographic pose is shown in pink