What is it about?
Thermodynamic properties such as thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regression (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into a training set, and test set.
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Why is it important?
In this paper, we have carried out a QSPR analysis to derive a quantitative relationship between chemical structural of 76 antitumor agents and their thermodynamic properties.
Perspectives
In this article I introduce a simple strategy to find the optimum quantitative relationship which can then be used for the prediction of the properties of molecular structures including those unmeasured or even unknown. Writing this article was a great pleasure as it has co-authors with whom I have had long standing collaborations. It is original work and the first time that this paper submitted for publication.
fatemeh Shafiei
Islamic Azad University, Arak, Iran
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This page is a summary of: Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives, Combinatorial Chemistry & High Throughput Screening, November 2018, Bentham Science Publishers,
DOI: 10.2174/1386207321666180927102836.
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