文摘
Structure-based virtual screens were carried out against -secretase (BACE1) to investigate the impact ofligand protonation on screening efficacy. A comparative evaluation of the performance and its dependenceon ligand protonation states docking by Surflex, eHiTS, GOLD, and FlexX-Pharm was performed. Virtualscreening performed by FlexX-Pharm (EF(1%)=69) and Surflex (EF(1%)=58) provided the best efficiency.Screening protocols by FlexX-Pharm and GOLD were affected by ligand protonation, while performanceof Surflex did not depend on ligand protonation.