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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/574328
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