USP7 target library

From the literature data, molecules in preclinical and clinical trials (220 structures) and early development stages (40 structures) were selected. An activity threshold was set based on literature data (IC50 = 5 μM). The datasets were combined, duplicates were removed, and the final database of active molecules comprised 236 structures.

The ChemDiv collection (>1.66KK) was overlaid with the active molecules database (236). As a result, structures with high 2D similarity and 2D topology values were selected (1537), and docked into the USP7 crystal structure. Based on docking scores and conformation overlays, structures were selected to form the final library (958).