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Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

Sudip Pan, Ashutosh Gupta, Venkatesan Subramanian, Pratim K. Chattaraj
Copyright: © 2015 |Pages: 57
ISBN13: 9781466681361|ISBN10: 1466681365|EISBN13: 9781466681378
DOI: 10.4018/978-1-4666-8136-1.ch004
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MLA

Pan, Sudip, et al. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, edited by Kunal Roy, IGI Global, 2015, pp. 123-179. https://doi.org/10.4018/978-1-4666-8136-1.ch004

APA

Pan, S., Gupta, A., Subramanian, V., & Chattaraj, P. K. (2015). Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors. In K. Roy (Ed.), Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (pp. 123-179). IGI Global. https://doi.org/10.4018/978-1-4666-8136-1.ch004

Chicago

Pan, Sudip, et al. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, edited by Kunal Roy, 123-179. Hershey, PA: IGI Global, 2015. https://doi.org/10.4018/978-1-4666-8136-1.ch004

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Abstract

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

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