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RSS FeedsIJMS, Vol. 23, Pages 8898: Hierarchical Clustering and Target-Independent QSAR for Antileishmanial Oxazole and Oxadiazole Derivatives (International Journal of Molecular Sciences)

 
 

10 august 2022 12:02:38

 
IJMS, Vol. 23, Pages 8898: Hierarchical Clustering and Target-Independent QSAR for Antileishmanial Oxazole and Oxadiazole Derivatives (International Journal of Molecular Sciences)
 


Leishmaniasis is a neglected tropical disease that kills more than 20,000 people each year. The chemotherapy available for the treatment of the disease is limited, and novel approaches to discover novel drugs are urgently needed. Herein, 2D- and 4D-quantitative structure–activity relationship (QSAR) models were developed for a series of oxazole and oxadiazole derivatives that are active against Leishmania infantum, the causative agent of visceral leishmaniasis. A clustering strategy based on structural similarity was applied with molecular fingerprints to divide the complete set of compounds into two groups. Hierarchical clustering was followed by the development of 2D- (R2 = 0.90, R2pred = 0.82) and 4D-QSAR models (R2 = 0.80, R2pred = 0.64), which showed improved statistical robustness and predictive ability.


 
79 viewsCategory: Biochemistry, Biophysics, Molecular Biology
 
IJMS, Vol. 23, Pages 8889: Immunotoxicity of Carbon-Based Nanomaterials, Starring Phagocytes (International Journal of Molecular Sciences)
IJMS, Vol. 23, Pages 8897: 24-Epibrassinolide Promotes Fatty Acid Accumulation and the Expression of Related Genes in Styrax tonkinensis Seeds (International Journal of Molecular Sciences)
 
 
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