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QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

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Toropov A., Toropova A., Benfenati E.

Open Chemistry

2009

vol. 7

issue 4

846-856

Usually, QSPR is not used to model organometallic compounds. We have modeled the octanol/water partition coefficient for organometallic compounds of Na, K, Ca, Cu, Fe, Zn, Ni, As, and Hg by optimal descriptors calculated with simplified molecular input line entry system (SMILES) notations. The best model is characterized by the following statistics: n=54, r2=0.9807, s=0.677, F=2636 (training set); n=26, r2=0.9693, s=0.969, F=759 (test set). Empirical criteria for the definition of the applicability domain for these models are discussed. [...]

QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

100%

Toropov A. A., Toropova A. P., Benfenati E.

Open Chemistry

2010

vol. 8

issue 5

1047-1052

Predictive quantitative structure - property relationships (QSPR) have been established for normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using optimal descriptors calculated with simplified molecular input line entry system (SMILES). The probabilistic criteria for a rational definition of the domain of applicability of these models are discussed. [...]

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2 Open Chemistry

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1 Toropova A. P.

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QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors