Indices of the presence of atoms (IPA) encode the presence or absence of atoms, such as nitrogen, oxygen, sulphur, phosphorus, fluorine, chlorine, and bromine in a molecule. They are calculated with the simplified molecular input line entry system (SMILES). Using the Monte Carlo method for correlation weights of these indices, one can improve the predictive ability of optimal SMILES-based descriptors in quantitative structure activity relationships (QSAR) for bioconcentration factor.
A new bioconcentration factor model based on SMILES and indices of presence of atoms
GINI, GIUSEPPINA
2010-01-01
Abstract
Indices of the presence of atoms (IPA) encode the presence or absence of atoms, such as nitrogen, oxygen, sulphur, phosphorus, fluorine, chlorine, and bromine in a molecule. They are calculated with the simplified molecular input line entry system (SMILES). Using the Monte Carlo method for correlation weights of these indices, one can improve the predictive ability of optimal SMILES-based descriptors in quantitative structure activity relationships (QSAR) for bioconcentration factor.File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
MedChem2010.pdf
Accesso riservato
:
Post-Print (DRAFT o Author’s Accepted Manuscript-AAM)
Dimensione
333.95 kB
Formato
Adobe PDF
|
333.95 kB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
