On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes.

ABSTRACT:

Background

In this study we investigated the predictability of three thermodynamic quantities related to complex formation. As a model system we chose the host-guest complexes of beta-cyclodextrin (beta-CD) with different guest molecules. A training dataset comprised of 176 beta-CD guest molecules with experimentally determined thermodynamic quantities was taken from the literature. We compared the performance of three different statistical regression methods - principal component regression (PCR), partial least squares regression (PLSR), and support vector machine regression combined with forward feature selection (SVMR/FSS) - with respect to their ability to generate predictive quantitative structure property relationship (QSPR) models for DeltaG degrees, DeltaH degrees and Delta

SUBMITTER: Steffen A 

PROVIDER: S-EPMC2228290 | biostudies-literature | 2007 Nov

REPOSITORIES: biostudies-literature