1.
Dokl Biochem Biophys
; 470(1): 371-374, 2016 Sep.
Artigo
em Inglês
| MEDLINE
| ID: mdl-27817020
RESUMO
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, Q 2 = 0.82, RMSE cv = 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 drug development.