Kiralj R., Ferreira M. M. C., "A Priori Descriptors in QSAR: a Case
of Gram-Negative Bacterial Multidru Resistance to b-Lactams",
Croat.
Chem. Acta, 81(4), 579-592 (Dec 2008).
[Article]
Abstract.
Over hundred new a priori global/local molecular descriptors
that encoded steric, topological, electronic, hydrogen bonding, compositional
and hydrophobic properties were generated for 16 b-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. b-Lactam
intramolecular and b-lactam-receptor intermolecular
interactions are also discussed in terms of molecular descriptors.
Keywords.
Gram-Negative Bacteria; Multidrug Resistance; b-Lactam
Antibiotics; Quantitative Structure-Activity Relationships; Exploratory
Analysis; Chemometrics.
Keywords Plus.