Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method

Abstract Quantitative structure - activity relationships (QSARs) for the pIC50 (binding affinity) of gamma-secretase inhibitors can be constructed with the Monte Carlo method using CORAL software ( http://www.insilico.eu/coral ). The considerable influence of the presence of rings of various types w...

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Veröffentlicht in:	Computers in biology and medicine 2015-09, Vol.64, p.148-154
Hauptverfasser:	Toropova, Mariya A, Toropov, Andrey A, Raška, Ivan, Rašková, Mária
Format:	Artikel
Sprache:	eng
Schlagworte:	Alzheimer Disease - drug therapy Amyloid Precursor Protein Secretases - antagonists & inhibitors Amyloid Precursor Protein Secretases - chemistry Amyloid Precursor Protein Secretases - metabolism Calibration Carbon Chemical elements Computational Biology - methods CORAL software Drug Discovery - methods Gamma-secretase inhibitor Humans Internal Medicine Mathematical functions Molecular structure Monte Carlo Method Monte Carlo simulation Neural networks OECD principles Other QSAR Quantitative Structure-Activity Relationship Software
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Zusammenfassung:	Abstract Quantitative structure - activity relationships (QSARs) for the pIC50 (binding affinity) of gamma-secretase inhibitors can be constructed with the Monte Carlo method using CORAL software ( http://www.insilico.eu/coral ). The considerable influence of the presence of rings of various types with respect to the above endpoint has been detected. The mechanistic interpretation and the domain of applicability of the QSARs are discussed. Methods to select new potential gamma-secretase inhibitors are suggested.
ISSN:	0010-4825 1879-0534
DOI:	10.1016/j.compbiomed.2015.06.019