7 171 compounds
The database of activities related to BACE was carefully combined (as a result of searching in ChEMBL and literature data). In total 7465 compounds with reported sufficient activity were found. All available PDB structures were analyzed as well. 23 most representative PDB complexes were used for molecular docking calculations. Further algorithm to search potential regulators of BACE target is presented below:
By using PDB, PDBe, pfam all available structures were selected. Also based on literature data and ChEMBL all active compounds were selected.
23 most representative structures were selected for molecular docking (2b8v, 2ohr, 2viz, 2wjo, 2zdz, 3exo, 3fkt, 3hw1, 3in3, 3l38, 3l5b, 3l5f, 3rsx, 3udy, 3uqw, 3vf3, 4acu, 4i10, 4l7h, 4xkx, 5hdv, 5kqf, 5uyu).
Then using obtained structures for BACE receptors and Enamine chemical DataBase flexible molecular docking.
As result for BACE protein target 7171 (docking library) compounds were selected.
Fig. 1.Example of result of docking (4l7h).
Fig. 2. Binding of 2ohr with native ligand (gray) and result of docking (Yellow).