The searching for agents for Alzheimer's disease treatment via the system of self-consistent models
Jazyk angličtina Země Velká Británie, Anglie Médium print-electronic
Typ dokumentu časopisecké články
- Klíčová slova
- Alzheimer's disease, CORAL software, QSAR, correlation intensity index, hBACE-1, index of ideality of correlation,
- MeSH
- Alzheimerova nemoc * farmakoterapie MeSH
- kvantitativní vztahy mezi strukturou a aktivitou MeSH
- lidé MeSH
- metoda Monte Carlo MeSH
- molekulární struktura MeSH
- software MeSH
- Check Tag
- lidé MeSH
- Publikační typ
- časopisecké články 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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