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Int. J. Mol. Sci. 2009, 10(5), 2107-2121; doi:10.3390/ijms10052107
Article

Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines

1
, 2
 and 3,*
Received: 17 April 2009; Accepted: 6 May 2009 / Published: 14 May 2009
(This article belongs to the Special Issue Recent Advances in QSAR/QSPR Theory)
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Abstract: The Particle Swarm Optimization (PSO) and Support Vector Machines (SVMs) approaches are used for predicting the thermodynamic parameters for the 1:1 inclusion complexation of chiral guests with β-cyclodextrin. A PSO is adopted for descriptor selection in the quantitative structure-property relationships (QSPR) of a dataset of 74 chiral guests due to its simplicity, speed, and consistency. The modified PSO is then combined with SVMs for its good approximating properties, to generate a QSPR model with the selected features. Linear, polynomial, and Gaussian radial basis functions are used as kernels in SVMs. All models have demonstrated an impressive performance with R2 higher than 0.8.
Keywords: Particle Swarm Optimization; Support Vector Machines; QSPR; β-cyclo-dextrin inclusion complexes Particle Swarm Optimization; Support Vector Machines; QSPR; β-cyclo-dextrin inclusion complexes
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Prakasvudhisarn, C.; Wolschann, P.; Lawtrakul, L. Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines. Int. J. Mol. Sci. 2009, 10, 2107-2121.

AMA Style

Prakasvudhisarn C, Wolschann P, Lawtrakul L. Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines. International Journal of Molecular Sciences. 2009; 10(5):2107-2121.

Chicago/Turabian Style

Prakasvudhisarn, Chakguy; Wolschann, Peter; Lawtrakul, Luckhana. 2009. "Predicting Complexation Thermodynamic Parameters of β-Cyclodextrin with Chiral Guests by Using Swarm Intelligence and Support Vector Machines." Int. J. Mol. Sci. 10, no. 5: 2107-2121.



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