Prediction of blood-brain barrier permeability of organic compoundsстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 9 марта 2017 г.
Аннотация:Using fragmental descriptors and artificial neural networks, a predictive model of the relationship between the structure of organic compounds and their blood-brain barrier permeability was constructed and the structural factors affecting the readiness of this penetration were analyzed. This model (N = 529, Q2 = 0.82, RMSEcv = 0.32) surpasses the previously published models in terms of the prediction accuracy and the applicability domain and can be used for the optimization of the pharmacokinetic parameters during drugdevelopment.