Welcome to the InfoSci Platform
Reference Hub7
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 Kumar Gupta, Venkatesan Subramanian, Pratim K. Chattaraj
Copyright: © 2017 |Pages: 56
ISBN13: 9781522517627|ISBN10: 1522517626|EISBN13: 9781522517634
DOI: 10.4018/978-1-5225-1762-7.ch058
Cite Chapter Cite Chapter

MLA

Pan, Sudip, et al. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." Pharmaceutical Sciences: Breakthroughs in Research and Practice, edited by Information Resources Management Association, IGI Global, 2017, pp. 1517-1572. https://doi.org/10.4018/978-1-5225-1762-7.ch058

APA

Pan, S., Gupta, A. K., Subramanian, V., & Chattaraj, P. K. (2017). Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors. In I. Management Association (Ed.), Pharmaceutical Sciences: Breakthroughs in Research and Practice (pp. 1517-1572). IGI Global. https://doi.org/10.4018/978-1-5225-1762-7.ch058

Chicago

Pan, Sudip, et al. "Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors." In Pharmaceutical Sciences: Breakthroughs in Research and Practice, edited by Information Resources Management Association, 1517-1572. Hershey, PA: IGI Global, 2017. https://doi.org/10.4018/978-1-5225-1762-7.ch058

Export Reference

Mendeley
Favorite

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.

Request Access

You do not own this content. Please login to recommend this title to your institution's librarian or purchase it from the IGI Global bookstore.