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Type: Artigo de periódico
Title: A Priori Descriptors in QSAR: a Case of Gram-Negative Bacterial Multidrug Resistance to beta-Lactams
Author: Kiralj, R
Ferreira, MMC
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 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.
Subject: gram-negative bacteria
multidrug resistance
beta-lactam antibiotics
quantitative structure-activity relationships
exploratory analysis
Country: Croácia
Editor: Croatian Chemical Soc
Citation: Croatica Chemica Acta. Croatian Chemical Soc, v. 81, n. 4, n. 579, n. 592, 2008.
Rights: aberto
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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