The searching for agents for Alzheimer's disease treatment via the system of self-consistent models
Language English Country Great Britain, England Media print-electronic
Document type Journal Article
- Keywords
- Alzheimer's disease, CORAL software, QSAR, correlation intensity index, hBACE-1, index of ideality of correlation,
- MeSH
- Alzheimer Disease * drug therapy MeSH
- Quantitative Structure-Activity Relationship MeSH
- Humans MeSH
- Monte Carlo Method MeSH
- Molecular Structure MeSH
- Software MeSH
- Check Tag
- Humans MeSH
- Publication type
- Journal Article MeSH
Robust quantitative structure-activity relationships (QSARs) for hBACE-1 inhibitors (pIC50) for a large database (n = 1706) are established. New statistical criteria of the predictive potential of models are suggested and tested. These criteria are the index of ideality of correlation (IIC) and the correlation intensity index (CII). The system of self-consistent models is a new approach to validate the predictive potential of QSAR-models. The statistical quality of models obtained using the CORAL software (http://www.insilico.eu/coral) for the validation sets is characterized by the average determination coefficient R2v= 0.923, and RMSE = 0.345. Three new promising molecular structures which can become inhibitors hBACE-1 are suggested.
Istituto di Ricerche Farmacologiche Mario Negri IRCCS Milano Italy
Medical Department Faculty of Medicine Charles University Prague Prague Czech Republic
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