Boiling Point of a Set of Alkanes, Alcohols and Chloroalkanes: QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks
- 1 July 1997
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 6 (3-4) , 139-161
- https://doi.org/10.1080/10629369708033249
Abstract
The normal boiling point is modeled for a set of 372 saturated compounds, including 154 alkanes, 108 alcohols and 110 (poly)chloroalkanes. The newly introduced atom type electrotopological state indices serve as the structure variables and artificial neural networks (with back propagation of error) are used for the analysis. A network with a 6:7:1 architecture produces an average relative error of 0.97% for the whole data set, including the 21% of the data used as the test set. The mean absolute error (MAE) for this model is 4.00 for the whole set, corresponding to an rms error of 5.41; for the test set the MAE is 4.03 with an rms of 5.23. The low error on the test set indicates that this model has predictive power.Keywords
This publication has 11 references indexed in Scilit:
- Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State InformationJournal of Chemical Information and Computer Sciences, 1995
- Molecular Similarity Based on Novel Atom-Type Electrotopological State IndicesJournal of Chemical Information and Computer Sciences, 1995
- Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic CompoundsJournal of Chemical Information and Computer Sciences, 1994
- Quantitative structure‐activity relationships for toxicity of phenols using regression analysis and computational neural networksEnvironmental Toxicology and Chemistry, 1994
- Implementation of the Three-Dimensional-Pattern Search Problem on Hopfield-like Neural NetworksSAR and QSAR in Environmental Research, 1993
- Comparison of Electrotopological State Indexes with Molecular Orbital Parameters: Inhibition of MAO by HydrazidesQuantitative Structure-Activity Relationships, 1993
- An index of electrotopological state for atoms in moleculesJournal of Mathematical Chemistry, 1991
- The electrotopological state: structure information at the atomic level for molecular graphsJournal of Chemical Information and Computer Sciences, 1991
- The Electrotopological State: An Atom Index for QSARQuantitative Structure-Activity Relationships, 1991
- An Electrotopological-State Index for Atoms in MoleculesPharmaceutical Research, 1990