quantitative structure--activity relationships

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quantitative structure–-activity relationships



The relationships between the geometric structure of a chemical compound and its pharmacological activity.
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<< Aplicacion de metodos QSAR y quimiometricos para determinar la relacion estructura-actividad de pesticidas en mamiferos (Rata), >> Cuenca.
Validation parameters of QSAR model s SPRESS [R.sup.2] [Q.sup.2] F 0.16 0.11 0.85 0.69 23.81 Table 4.
The cubelo in question, which figures in the Redman plan of Portuguese Alcacer, appears only as a dashed-line palimpsest in the plan of the Muslim Bab al-Fas presented in Qsar es-Seghir's Fig.
Gramatica, "Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modelling," Journal of Hazardous Materials, vol.
A classic Hansch approach to QSAR modeling (Flansch and Clayton, 1973) was used to investigate the correlation between predicted lipophilic properties and the in vitro antifungal activity of alkamides listed in Table 1.
If the addition of a new descriptor leads to only a small (<0.02) increase in the correlation coefficient, then the added descriptor is adding very little information to the QSAR model.
Keywords: semi-supervised learning, supervised learning, QSAR, drug design, machine learning
Chicago, IL, November 26, 2012 --(PR.com)-- International Conference on Computer Aided Drug Design & QSAR was organized by OMICS Group with a goal to provide a scientific forum for all stakeholders of Computer Aided Drug Designing to enable the interactive exchange of knowledge held on October 29-31, 2012 at DoubleTree by Hilton Chicago-Northshore, USA.
One example is the formalized use of quantitative structure-activity relationship (QSAR) models, which perform regression analysis on a number of variables to summarize a relationship between chemical structures and biological activities for a given set of chemicals.
In this study, three new compounds of thioure as bearing amino acids were synthesized and their use ability as antibacterial agents, and made quantitative structure activity relationship parameters (QSAR) study on it.