ci700223p_si_019.pdf (6.11 MB)
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)
journal contribution
posted on 2007-11-26, 00:00 authored by Tímea Polgár, Csaba Magyar, István Simon, György M. KeserüStructure-based virtual screens were carried out against β-secretase (BACE1) to investigate the impact of
ligand protonation on screening efficacy. A comparative evaluation of the performance and its dependence
on ligand protonation states docking by Surflex, eHiTS, GOLD, and FlexX-Pharm was performed. Virtual
screening 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 performance
of Surflex did not depend on ligand protonation.