PMID- 17630186
OWN - NLM
STAT- MEDLINE
DCOM- 20080519
LR  - 20080205
IS  - 0304-3894 (Print)
IS  - 0304-3894 (Linking)
VI  - 151
IP  - 2-3
DP  - 2008 Mar 1
TI  - Prediction of toxicity of nitrobenzenes using ab initio and least squares support 
      vector machines.
PG  - 603-9
AB  - A quantitative structure-property relationship (QSPR) study is suggested for the 
      prediction of toxicity (IGC50) of nitrobenzenes. Ab initio theory was used to 
      calculate some quantum chemical descriptors including electrostatic potentials 
      and local charges at each atom, HOMO and LUMO energies, etc. Modeling of the 
      IGC50 of nitrobenzenes as a function of molecular structures was established by 
      means of the least squares support vector machines (LS-SVM). This model was 
      applied for the prediction of the toxicity (IGC50) of nitrobenzenes, which were 
      not in the modeling procedure. The resulted model showed high prediction ability 
      with root mean square error of prediction of 0.0049 for LS-SVM. Results have 
      shown that the introduction of LS-SVM for quantum chemical descriptors 
      drastically enhances the ability of prediction in QSAR studies superior to 
      multiple linear regression and partial least squares.
FAU - Niazi, Ali
AU  - Niazi A
AD  - Department of Chemistry, Faculty of Sciences, Azad University of Arak, Arak, 
      Iran. ali.niazi@gmail.com
FAU - Jameh-Bozorghi, Saeed
AU  - Jameh-Bozorghi S
FAU - Nori-Shargh, Davood
AU  - Nori-Shargh D
LA  - eng
PT  - Journal Article
DEP - 20070614
PL  - Netherlands
TA  - J Hazard Mater
JT  - Journal of hazardous materials
JID - 9422688
RN  - 0 (Hazardous Substances)
RN  - 0 (Nitrobenzenes)
SB  - IM
MH  - Environmental Monitoring/methods
MH  - Hazardous Substances
MH  - Inhibitory Concentration 50
MH  - Least-Squares Analysis
MH  - Linear Models
MH  - Models, Chemical
MH  - Models, Statistical
MH  - Models, Theoretical
MH  - Nitrobenzenes/*analysis/chemistry/toxicity
MH  - Principal Component Analysis
MH  - Quantitative Structure-Activity Relationship
MH  - Quantum Theory
MH  - Reproducibility of Results
MH  - Software
EDAT- 2007/07/17 09:00
MHDA- 2008/05/20 09:00
CRDT- 2007/07/17 09:00
PHST- 2007/01/08 00:00 [received]
PHST- 2007/05/08 00:00 [revised]
PHST- 2007/06/10 00:00 [accepted]
PHST- 2007/07/17 09:00 [pubmed]
PHST- 2008/05/20 09:00 [medline]
PHST- 2007/07/17 09:00 [entrez]
AID - S0304-3894(07)00868-0 [pii]
AID - 10.1016/j.jhazmat.2007.06.030 [doi]
PST - ppublish
SO  - J Hazard Mater. 2008 Mar 1;151(2-3):603-9. doi: 10.1016/j.jhazmat.2007.06.030. 
      Epub 2007 Jun 14.