Comprehensive 3D-QSAR and binding mode of BACE-1 inhibitors using R-group search and molecular docking
We study 3D-QSAR of BACE-1 inhibitors and their binding mode. We successfully design 30 new molecules with higher activity in theory. We find the inhibitors closely interact with 10 key sites of BACE-1.
bace-1 molecular docking quantitative structureactivity relationship topomer comfa topomer search