| Type of Material: | Thesis |
| Title: | Computational Studies on Structure Activity and Structure Property Relationships of small Molecules |
| Researcher: | R SREE LATHA |
| Guide: | A. MUKUNDAN |
| Department: | Department of Science and Humanities(Physics)) |
| Publisher: | Bharath University, Chennai |
| Place: | Chennai |
| Year: | 2014 |
| Language: | English |
| Subject: | Comparative molecular field analysis | Chemoinformatics | QSAR | Linear Regression | Molecular Dynamic | Physics | Life Science |
| Dissertation/Thesis Note: | PhD; Department of Science and Humanities(Physics)), Bharath University, Chennai, Chennai; 2014; D04PHOO3 |
| Fulltext: | Shodhganga |
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| 008 | __ | 240912t2014||||ii#||||g|m||||||||||eng|| |
| 035 | __ | |a(IN-AhILN)th_454503 |
| 040 | __ | |aBHAU_600073|dIN-AhILN |
| 041 | __ | |aeng |
| 100 | __ | |aR SREE LATHA|eResearcher |
| 110 | __ | |aDepartment of Science and Humanities(Physics))|bBharath University, Chennai|dChennai|ein |
| 245 | __ | |aComputational Studies on Structure Activity and Structure Property Relationships of small Molecules |
| 260 | __ | |aChennai|bBharath University, Chennai|c2014 |
| 300 | __ | |dDVD |
| 502 | __ | |bPhD|d2014|oD04PHOO3|cDepartment of Science and Humanities(Physics)), Bharath University, Chennai, Chennai |
| 518 | __ | |d2004-05-19|oDate of Registration |
| 520 | __ | |aThis thesis contains six chapters. In this dissertation, the two dimensional and three dimensional Quantitative Structure Activity Relationships (QSAR) approaches have been employed to predict biological activity and toxicity. Specifically, the performance of Density Functional Theory (DFT) based descriptors along with the other descriptors has been systematically assessed by taking different model systems. A brief summary of the content of all the Chapters is given here. Chapter 1 highlights the various aspects of QSAR and its recent developments. This section also describes the definition of various descriptors and the approaches employed to validate the QSAR models. This chapter provides a clear overview of the computational methodologies employed to build QSAR models. Chapters 2 and 3 illustrate some applications of 2D QSAR and QSTR. The biological activity or toxicity of a series of compounds such as fluoroquinolones, 5-Lipoxygenase, cyclooxygenase-2, chlorinated alkanes, barbiturates, glucocorticoid |
| 650 | __ | |aPhysics|2UGC |
| 650 | __ | |aLife Science|2AIU |
| 653 | __ | |aComparative molecular field analysis |
| 653 | __ | |aChemoinformatics |
| 653 | __ | |aQSAR |
| 653 | __ | |aLinear Regression |
| 653 | __ | |aMolecular Dynamic |
| 700 | __ | |aA. MUKUNDAN|eGuide |
| 856 | __ | |uhttp://shodhganga.inflibnet.ac.in/handle/10603/170880|yShodhganga |
| 905 | __ | |afromsg |
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