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Title: Diversity Oriented Synthesis of A Molecular Library Analysis of Molecular Diversity Through Network Graph Measures and Correlation with Biological Activity Profiles
Researcher: Prabhu, Ganesh
Guide(s): Sukumar, N
Keywords: Chemical Threshold Networks
Diversity-Oriented Synthesis
Graph Measures
hERG modelling
Molecular Similarity Analysis
Network Centrality Measures
QSAR Modelling
Synthesizing Diverse Molecular Library
University: Shiv Nadar University
Completed Date: 2017
Abstract: In this thesis, we examined the concepts of molecular similarity / dissimilarity and the growth of Diversity Oriented Synthesis (DOS) as an alternative to combinatorial chemistry. A brief description of the procedures for the synthesis of hybrid compounds using DOS via Platform technology is followed by detailed experimental analysis for synthesizing natural product inspired hybrids using the pyrroloisoquinoline scaffold as a platform. The hybrids were screened against several phenotypes for cytotoxicity, antiplasmodial activity and anti-malarial activity. A cheminformatics study was undertaken for comparing the physico-chemical properties of the synthesized hybrids against similar commercial drugs. newlineWe also studied the dissimilarity / similarity features of the chemical libraries through an analysis of the topological properties of threshold Chemical Space Networks (CSNs). During the process, we developed QuaLDI (Quantitative Library Diversity Index), a simple measure for quantifying diversity in DOS, Focussed and PubChem Libraries. The effectiveness of QuaLDI was evaluated by comparing the results from QuaLDI with other diversity measures. We used correlation matrix guided approach combined with QuaLDI measure as an effective approach for selecting minimally correlated descriptors for QSAR modelling.
Appears in Departments:Department of Chemistry

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abstract.pdfAttached File277.51 kBAdobe PDFView/Open
acknowledgements.pdf440.63 kBAdobe PDFView/Open
appendices.pdf154.13 kBAdobe PDFView/Open
certificate.pdf243.22 kBAdobe PDFView/Open
chapter-1.pdf1.41 MBAdobe PDFView/Open
chapter-2.pdf3.14 MBAdobe PDFView/Open
chapter-3.pdf2.31 MBAdobe PDFView/Open
chapter-4.pdf2.28 MBAdobe PDFView/Open
chapter-5.pdf309.11 kBAdobe PDFView/Open
list of figures.pdf298.93 kBAdobe PDFView/Open
list of tables.pdf165.76 kBAdobe PDFView/Open
references.pdf363.2 kBAdobe PDFView/Open
table of contents.pdf322.6 kBAdobe PDFView/Open
title.pdf277.68 kBAdobe PDFView/Open

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