QSPR predictions of heat of fusion of organic compounds using Bayesian regularized artificial neural networks

Mohammad Goodarzi, Tao Chen, Matheus P. Freitas

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

Computational approaches for the prediction of environmental pollutants' properties have great potential in rapid environmental risk assessment and management with reduced experimental cost. A quantitative structure-property relationship (QSPR) study was conducted to predict the heat of fusion of a set of organic compounds that have adverse effect on the environment. The forward selection (FS) strategy was used for descriptors selection. We examined the feasibility of using multiple linear regression (MLR), artificial neural networks (ANN) and Bayesian regularized artificial neural networks (BRANN) as linear and nonlinear methods. The QSPR models were validated by an external set of compounds that were not used in the model development stage. All models reliably predicted the heat of fusion of the organic compounds under study, whereas more accurate results were obtained by the BRANN model.

Original languageEnglish (US)
Pages (from-to)260-264
Number of pages5
JournalChemometrics and Intelligent Laboratory Systems
Volume104
Issue number2
DOIs
StatePublished - Dec 15 2010

Keywords

  • BRANN
  • Forward selection
  • Heat of fusion
  • MLR
  • QSPR

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications

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