USP21 target library

Molecules in preclinical and clinical trials (23 structures) and early development stages (7 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 22 structures. Conformations per structure were generated, superimposed on each other, and pharmacophore hypotheses were developed based on this data.

The ChemDiv validated chemical space was overlaid with the active molecules database (22). As a result, structures with high 2D similarity and 2D topology values were selected (30137). 3D conformations each were generated for the selected structures.

As a result, 2751 structures satisfying the pharmacophore hypotheses were selected from the ChemDiv chemical space.