Publication at First Faculty of Medicine |
2015
Abstract
Quantitative structure - activity relationships (QSARs) for the pIC50 (binding affinity) of gammasecretase 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.