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

Mariya A. Toropova, Andrey A. Toropov, Ivan Raška, Mária Rašková

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)148-154
Number of pages7
JournalComputers in Biology and Medicine
Volume64
DOIs
Publication statusPublished - Sep 1 2015

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Keywords

  • CORAL software
  • Gamma-secretase inhibitor
  • Monte Carlo method
  • OECD principles
  • QSAR

ASJC Scopus subject areas

  • Computer Science Applications
  • Health Informatics

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