Croatica Chemica Acta, Vol. 81 No. 4, 2008.
Izvorni znanstveni članak
A Priori Descriptors in QSAR: a Case of Gram-Negative Bacterial Multidrug Resistance to ß-Lactams
Rudolf Kiralj
; Instituto de Química, Universidade Estadual de Campinas, Campinas, Brazil
Márcia M. C. Ferreira
; Instituto de Química, Universidade Estadual de Campinas, Campinas, Brazil
Sažetak
Over hundred new a priori global/local molecular descriptors that encoded steric, topological,
electronic, hydrogen bonding, compositional and hydrophobic properties were generated for 16
ß-lactams, and two partial least squares regression models were constructed and cross-validated.
These a priori models (Q2 > 0.80, R2 > 0.95, SEV < 0.50) are comparable with the previously
obtained computed models. ß-Lactam intramolecular and ß-lactam-receptor intermolecular
interactions are also discussed in terms of molecular descriptors.
Ključne riječi
gram-negative bacteria; multidrug resistance; ß-lactam antibiotics; quantitative structure-activity relationships; exploratory analysis; chemometrics
Hrčak ID:
31183
URI
Datum izdavanja:
31.12.2008.
Posjeta: 1.284 *