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Journal
2009 | 7 | 4 | 846-856
Article title

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

Content
Title variants
Languages of publication
EN
Abstracts
EN
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. [...]
Publisher

Journal
Year
Volume
7
Issue
4
Pages
846-856
Physical description
Dates
published
1 - 12 - 2009
online
6 - 10 - 2009
Contributors
author
  • Mario Negri Institute of Pharmacological Research, 20156, Milan, Italy
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-009-0095-y
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