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Exploration of Important Sites of Antimalarial Endochins for Optimum Structural Modification Using Group-Based QSAR (G-QSAR) Modeling

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The emergence of multidrug resistance of the currently available antimalarial drugs has led to the need of the discovery and development of new antimalarial compounds. In the present study, we have used a novel group based quantitative structure-activity relationship (G-QSAR) approach, which allows to establish a correlation of chemical group variation at different molecular sites of interest with the biological activity, using a series of 53 antimalarial endochin analogs. In our previous work, we developed QSAR models for this data set using different chemometric tools and tried to emphasize on importance of descriptor thinning and noise reduction prior to feature selection step. In the present paper, we have tried to select optimal subset of variables using a new strategy for the development of robust G-QSAR models. Starting with an initial pool of 6395 descriptors, we have finally used 51 descriptors for model development using genetic methods. The best model showed encouraging values for internal.....
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Keywords: Antimalarials; Endochin; G-QSAR; G/PLS; GFA; QSAR; TM-90-C2B

Document Type: Research Article

Publication date: September 1, 2013

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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