Fig. 2
From: An integrated approach with new strategies for QSAR models and lead optimization
Interaction profiles and typical docked poses of tcAChE using GEMDOCK. a The atom-based and residue-based features of 14 docked inhibitors of tcAChE (PDB entry 1EVE) using GEMDOCK. These 14 inhibitors can be clustered into 3 groups based these features. b Typical docked poses of these three groups, including Group 1 (Ligands 24, 25, and), Group 2 (Ligands 1, 2, and 3), and Group 3 (Ligands 44 and 45). The structures and Ligand IDs of these 8 inhibitors are shown in Additional file 1: Table S1