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

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Author(s): Sudip Pan (Indian Institute of Technology Kharagpur, India), Ashutosh Kumar Gupta (Udai Pratap Autonomous College, India), Venkatesan Subramanian (Central Leather Research Institute, India)and Pratim K. Chattaraj (Indian Institute of Technology Kharagpur, India)
Copyright: 2017
Pages: 56
Source title: Pharmaceutical Sciences: Breakthroughs in Research and Practice
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-5225-1762-7.ch058

Keywords: Medical Information Science Reference / Medicine & Healthcare / Pharmacology

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

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