A new bioconcentration factor model based on SMILES and indices of presence of atoms

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 correlati...

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Veröffentlicht in:	European journal of medicinal chemistry 2010-09, Vol.45 (9), p.4399-4402
Hauptverfasser:	Toropova, A.P., Toropov, A.A., Lombardo, A., Roncaglioni, A., Benfenati, E., Gini, G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Balance of correlations Bioconcentration factor Biological and medical sciences General pharmacology Index of presence of atoms Medical sciences Models, Theoretical Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships QSAR Quantitative Structure-Activity Relationship SMILES
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