Protein Flexibility in Virtual Screening: The BACE-1 Case Study
نویسندگان
چکیده
منابع مشابه
Protein 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...
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β-secretase (BACE-1), an enzyme critical in the process of amyloid-β (Aβ) peptides deposition in human brain, is closely associated with the onset and progression of Alzheimer's disease (AD). A strong need exists, therefore, to identify molecular imaging probes homing at BACE-1 for use with positron emission tomography (PET) that is recognized as an effective tool for detecting AD. Through this...
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چکیده ندارد.
15 صفحه اولApplication 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 کاملProtein flexibility in ligand docking and virtual screening to protein kinases.
The main complicating factor in structure-based drug design is receptor rearrangement upon ligand binding (induced fit). It is the induced fit that complicates cross-docking of ligands from different ligand-receptor complexes. Previous studies have shown the necessity to include protein flexibility in ligand docking and virtual screening. Very few docking methods have been developed to predict ...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2012
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci300390h