Artículos de revistas
A Priori Descriptors in QSAR: a Case of Gram-Negative Bacterial Multidrug Resistance to beta-Lactams
Registro en:
Croatica Chemica Acta. Croatian Chemical Soc, v. 81, n. 4, n. 579, n. 592, 2008.
0011-1643
WOS:000262339600005
Autor
Kiralj, R
Ferreira, MMC
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Over hundred new a priori global/local molecular descriptors that encoded steric, topological, electronic, hydrogen bonding. compositional and hydrophobic properties were generated for 16 beta-lactams. and two partial least squares regression models were constructed and cross-validated. These a priori models (Q(2) > 0.90, R(2) > 0.95 SEV < 0.50) are comparable with the previously obtained computed models. beta-lactam intramolecular and beta-lactam-receptor intermolecular interactions are also discussed in terms of molecular descriptors. 81 4 579 592 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)