Application of Consensus Scoring and Principal Component Analysis for Virtual Screening against β-Secretase (BACE-1)
نویسندگان
چکیده
منابع مشابه
Application of Consensus Scoring and Principal Component Analysis for Virtual Screening against β-Secretase (BACE-1)
BACKGROUND In order to identify novel chemical classes of β-secretase (BACE-1) inhibitors, an alternative scoring protocol, Principal Component Analysis (PCA), was proposed to summarize most of the information from the original scoring functions and re-rank the results from the virtual screening against BACE-1. METHOD Given a training set (50 BACE-1 inhibitors and 9950 inactive diverse compou...
متن کاملDepletion of GGA3 Stabilizes BACE and Enhances β-Secretase Activity
Giuseppina Tesco,* Young Ho Koh, Eugene L. Kang, Andrew N. Cameron, Shinjita Das, Miguel Sena-Esteves, Mikko Hiltunen, Shao-Hua Yang, Zhenyu Zhong, Yong Shen, James W. Simpkins, and Rudolph E. Tanzi* Genetics and Aging Research Unit Neuroscience Center Massachusetts General Hospital, Charlestown, MA 02129, USA Department of Pharmacology and Neuroscience, University of North Texas Health Science...
متن کاملConsensus Scoring Criteria for Improving Enrichment in Virtual Screening
MOTIVATION Virtual screening of molecular compound libraries is a potentially powerful and inexpensive method for the discovery of novel lead compounds for drug development. The major weakness of virtual screening-the inability to consistently identify true positives (leads)-is likely due to our incomplete understanding of the chemistry involved in ligand binding and the subsequently imprecise ...
متن کاملImpact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)
Structure-based virtual screens were carried out against beta-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 th...
متن کاملProtein Flexibility in Virtual Screening: The BACE-1 Case Study
Simulating protein flexibility is a major issue in the docking-based drug-design process for which a single methodological solution does not exist. In our search of new anti-Alzheimer ligands, we were faced with the challenge of including receptor plasticity in a virtual screening campaign aimed at finding new β-secretase inhibitors. To this aim, we incorporated protein flexibility in our simul...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: PLoS ONE
سال: 2012
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0038086