Author/Authors :
M. Katharine Holloway، نويسنده , , Georgia B. McGaughey، نويسنده , , Craig A. Coburn، نويسنده , , Shawn J. Stachel، نويسنده , , Kristen G. Jones، نويسنده , , Elizabeth L. Stanton، نويسنده , , Alison R. Gregro، نويسنده , , Ming-Tain Lai، نويسنده , , Ming-Chih Crouthamel، نويسنده , , Beth L. Pietrak، نويسنده , , Sanjeev K. Munshi، نويسنده ,
Abstract :
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.
Keywords :
?-Secretase , BACE-1 , Alzheimer’s disease , MMFF , PMF , PLP , LIGSCORE , LUDI , X-score
