TY - JOUR
T1 - QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, Emilio
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
KW - Applicability domain
KW - Octanol/water partition coefficient
KW - Organometallic compound
KW - QSPR
KW - SMILES
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U2 - 10.2478/s11532-009-0095-y
DO - 10.2478/s11532-009-0095-y
M3 - Article
AN - SCOPUS:70349968238
VL - 7
SP - 846
EP - 856
JO - Central European Journal of Chemistry
JF - Central European Journal of Chemistry
SN - 1895-1066
IS - 4
ER -