Drugs, structures, fragments : substructure-based approaches to GPCR drug discovery and design

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Drugs, structures, fragments : substructure-based approaches to GPCR drug discovery and design

Title: Drugs, structures, fragments : substructure-based approaches to GPCR drug discovery and design
Author: Horst, Eelke van der
Publisher: Medicinal Chemistry, Leiden/Amsterdam Center for Drug Research, Faculty of Science, Leiden University
Issue Date: 2012-05-31
Keywords: Cheminformatics
De novo design
G protein-coupled receptors
Graph mining
Ligand design
Multi-objective evolutionary ligand design,
Substructure mining
Abstract: This thesis is all about cheminformatics, and its impact on drug discovery. A number of strategies are discussed that apply computational methods for the analysis and design of G protein-coupled receptor (GPCR) ligands. Frequent substructure mining is applied to find the common structural motifs that are discriminative for predefined classes of GPCR ligands. In addtion, this approach is extended to cluster GPCRs to suggest a new classification for this receptor superfamily. Furthermore, substructure analysis is utilised to screen for new adenosine A2A receptor ligands. Finally, an automated de novo design approach is described that is used for the design of new adenosine A1 receptor ligands using a multi-objective evolutionary algorithm.
Description: Promotor: A.P. IJzerman, Co-promotor: A. Bender
With summary in Dutch
Faculty: Faculteit der Wiskunde en Natuurwetenschappen
Citation: Horst, E. van der, 2012, Doctoral thesis, Leiden University
Sponsor: Top Institute Pharma (Project: GPCR forum; project number: D1-105).
Handle: http://hdl.handle.net/1887/19038
 

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application/pdf Chapter 1 General introduction 691.7Kb View/Open
application/pdf Chapter 2 922.2Kb View/Open
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application/pdf List of publica ... ae_Afterword_Abbreviations 651.3Kb View/Open
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