A Structural Modelling Study on Marine Sediments Toxicity

Jäntschi, Lorentz; Bolboacă, Sorana D.

doi:10.3390/md20080017

Cited by 1 publication

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References 15 publications

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“…Two approaches were used to calculate the molecular descriptors for the carboquinone derivatives: MDF and MDFV. The MDF approach proved able to estimate properties and activities [47,48,49,50,51,52]. The MDFV is a new approach that implements the fragmentation of vertices on the molecular graph.…”

Section: Discussionmentioning

confidence: 99%

Comparison of Quantitative Structure-Activity Relationship Model Performances on Carboquinone Derivatives

Bolboacă

Jäntschi

2009

The Scientific World JOURNAL

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Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed using members of the Molecular Descriptors Family (MDF) and the Molecular Descriptors Family on Vertices (MDFV). The usual parameters of regression models and the following estimators were defined and calculated in order to analyze the validity and to compare the models: Akaike?s information criteria (three parameters), Schwarz (or Bayesian) information criterion, Amemiya prediction criterion, Hannan-Quinn criterion, Kubinyi function, Steiger's Z test, and Akaike's weights. The MDF and MDFV models proved to have the same estimation ability of the goodness-of-fit according to Steiger's Z test. The MDFV model proved to be the best model for the considered carboquinone derivatives according to the defined information and prediction criteria, Kubinyi function, and Akaike's weights.

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