Document Detail


Quantitative structure-activity relationship analysis of β-amyloid aggregation inhibitors.
MedLine Citation:
PMID:  21165759     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Inhibiting the aggregation process of the β-amyloid peptide is a promising strategy in treating Alzheimer's disease. In this work, we have collected a dataset of 80 small molecules with known inhibition levels and utilized them to develop two comprehensive quantitative structure-activity relationship models: a Bayesian model and a decision tree model. These models have exhibited high predictive accuracy: 87% of the training and test sets using the Bayesian model and 89 and 93% of the training and test sets, respectively, by the decision tree model. Subsequently these models were used to predict the activities of several new potential β-amyloid aggregation inhibitors and these predictions were indeed validated by in vitro experiments. Key chemical features correlated with the inhibition ability were identified. These include the electro-topological state of carbonyl groups, AlogP and the number of hydrogen bond donor groups. The results demonstrate the feasibility of the developed models as tools for rapid screening, which could help in the design of novel potential drug candidates for Alzheimer's disease.
Authors:
Shiri Stempler; Michal Levy-Sakin; Anat Frydman-Marom; Yaniv Amir; Roni Scherzer-Attali; Ludmila Buzhansky; Ehud Gazit; Hanoch Senderowitz
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Publication Detail:
Type:  Journal Article     Date:  2010-12-17
Journal Detail:
Title:  Journal of computer-aided molecular design     Volume:  25     ISSN:  1573-4951     ISO Abbreviation:  J. Comput. Aided Mol. Des.     Publication Date:  2011 Feb 
Date Detail:
Created Date:  2011-02-03     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  8710425     Medline TA:  J Comput Aided Mol Des     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  135-44     Citation Subset:  IM    
Affiliation:
Department of Molecular Microbiology and Biotechnology, George S. Wise Faculty of Life Sciences, Tel Aviv University, 69978, Tel Aviv, Israel, shirist2@post.tau.ac.il.
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