Evaluating scoring functions for docking and designing β-secretase inhibitors

Several simple scoring methods were examined for 2 series of β-secretase (BACE-1) inhibitors to identify a docking/scoring protocol which could be used to design BACE-1 inhibitors in a drug discovery program. Both the PLP1 score and MMFFs interaction energy (Einter) performed as well or better than more computationally intensive methods for a set of substrate-based inhibitors, while the latter performed well for both sets of inhibitors.

Graphical abstractSeveral simple scoring methods were examined for 2 series of β-secretase (BACE-1) inhibitors to identify a docking/scoring protocol which could be used to design BACE-1 inhibitors in a drug discovery program.Figure optionsDownload full-size imageDownload as PowerPoint slide