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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks

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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks (EN)
Melagraki, G (EN)
Kollias, G (EN)
Koutentis, PA (EN)
Sarimveis, H (EN)
Afantitis, A (EN)
journalArticle (EN)
2014-03-01T01:35:56Z
2011 (EN)
In this work we have developed an in silico model to predict the inhibition of beta-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic acids using Kohonen maps and Counterpropagation Artificial Neural Networks. The effects of various structural modifications on biological activity are investigated and novel structures are designed using the developed in silico model. More specifically a search for optimized pharmacophore patterns by insertions, substitutions, and ring fusions of pharmacophoric substituents of the main building block scaffolds is described. The detection of the domain of applicability defines compounds whose estimations can be accepted with confidence. (C) 2010 Elsevier Masson SAS. All rights reserved. (EN)
Chemistry, Medicinal (EN)
amyloid beta protein (EN)
artificial neural network (EN)
Predictive Value of Tests (EN)
biological activity (EN)
Kohonen map (EN)
Stereoisomerism (EN)
Structure-Activity Relationship (EN)
efenamic acid (EN)
Fenamates (EN)
Amyloid beta-Peptides (EN)
quantitative structure activity relation (EN)
Molecular Structure (EN)
Alzheimer's disease (EN)
Neural Networks (Computer) (EN)
computer model (EN)
drug screening (EN)
In silico virtual screening (EN)
Models, Molecular (EN)
drug identification (EN)
article (EN)
β-Amyloid inhibitors (EN)
CP-ANN (EN)
High-Throughput Screening Assays (EN)
QSAR (EN)
protein aggregation (EN)
prediction (EN)
Ligands (EN)
pharmacophore (EN)
Cluster Analysis (EN)
European Journal of Medicinal Chemistry (EN)
English
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER (EN)
National Technical University of Athens
Digital Library of National Technical University of Athens | Dspace@NTUA
Κεντρική Βιβλιοθήκη Ε.Μ.Π.
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