INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Application of descriptors based on Lipinskis rules in the QSPR study of aqueous solubilities
Autor/es:
P.R. DUCHOWICZ; A. TALEVI; C. BELLERA; L.E. BRUNO BLANCH; EDUARDO ALBERTO CASTRO
Revista:
BIOORGANIC & MEDICINAL CHEMISTRY.
Editorial:
Elsevier
Referencias:
Año: 2007 vol. 15 p. 3711 - 3719
ISSN:
0968-0896
Resumen:
We complement new physically interpretable descriptors inspired by the Lipinskis rules of drug bioavailability with others obtained from the Dragon 3.0 software, in order to find the best QSPR relationship for aqueous solubilities of 100 structurally heterogeneous organic, drug-like compounds. The simultaneous linear regression analyses of 1367 variables lead to a six-parameter model containing two of the new proposed descriptors and which also possess good predictive ability given by R = 0.8798 and cross-validated R110%-o = 0.8199. We further validate the model found with an external test set composed of 48 compounds.