QSAR study by 1,2,4-triazoles using several physicochemical descriptors
نویسندگان
چکیده
منابع مشابه
Synergistic Interactions among QSAR Descriptors
Quantitative structure–activity relationships (QSARs) and quantitative structure–property relationships (QSPRs) rely on regression equations containing numerical descriptors of molecular structure. In constructing these models, highly correlated descriptors are sometimes excluded from the regression equations. Although this exclusion seems reasonable, in fact it can lead investigators to overlo...
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Topological descriptors of chemical structures (such as molecular connectivity indices) are widely used in Quantitative Structure-Activity Relationships (QSAR) studies. Unfortunately, these descriptors lack the ability to discriminate between stereoisomers, which limits their application in QSAR. To circumvent this problem, we recently introduced chirality descriptors derived from molecular gra...
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Quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies use statistical models to compute physical, chemical, or biological properties of a chemical substance from its molecular structure, encoded in a numerical form with the aid of various descriptors. Structural indices derived from molecular graph matrices represent an important gro...
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Preventing and reducing the spread of HIV (HIV) has always been a concern in medical science. One of the most common ways to control the virus is using enzyme-blocking drugs. In this study, we attempted to predict the biological activity (PKi) of organic urea derivatives in protease inhibitor compounds using molecular modeling using QSAR (Quantitative Structure Activity Relation), which is the ...
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ژورنال
عنوان ژورنال: Macedonian Journal of Chemistry and Chemical Engineering
سال: 2009
ISSN: 1857-5625,1857-5552
DOI: 10.20450/mjcce.2009.223