A Priori Descriptors in QSAR: a Case of Gram-Negative Bacterial Multidrug Resistance to b-Lactams
نویسندگان
چکیده
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 (Q > 0.80, R > 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.
منابع مشابه
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