Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors-Reference-Cited by-同舟云学术

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

Published:2017 Issue: Volume: Page:1517-1572
ISSN:
Container-title:Pharmaceutical Sciences
language:
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Author:

Pan Sudip¹,Gupta Ashutosh Kumar²,Subramanian Venkatesan³,Chattaraj Pratim K.¹^ORCID

Affiliation:

1. Indian Institute of Technology Kharagpur, India

2. Udai Pratap Autonomous College, India

3. Central Leather Research Institute, India

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.

Publisher

IGI Global

Reference251 articles.

1. 3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy

2. Abraham, M. H. (1994). New solute descriptors for linear free energy relationships and quantitative structure-activity relationships. In Quantitative treatments of solute/solvent interactions. Elsevier.

3. Hydrogen bonding. Part 40. Factors that influence the distribution of solutes between water and sodium dodecylsulfate micelles

4. Exploring structural requirements of aurone derivatives as antimalarials by validated DFT-based QSAR, HQSAR, and COMFA–COMSIA approach

5. Structural findings of quinolone carboxylic acids in cytotoxic, antiviral, and anti-HIV-1 integrase activity through validated comparative molecular modeling studies

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