SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement

  • Shape complementarity is a compulsory condition for molecular recognition. In our 3D ligand-based virtual screening approach called SQUIRREL, we combine shape-based rigid body alignment with fuzzy pharmacophore scoring. Retrospective validation studies demonstrate the superiority of methods which combine both shape and pharmacophore information on the family of peroxisome proliferator-activated receptors (PPARs). We demonstrate the real-life applicability of SQUIRREL by a prospective virtual screening study, where a potent PPARalpha agonist with an EC50 of 44 nM and 100-fold selectivity against PPARgamma has been identified...

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Author:Ewgenij ProschakORCiDGND, Kerstin Sander, Heiko Zettl, Yusuf Tanrikulu, Petra Schneider, Oliver Rau, Holger StarkORCiDGND, Manfred Schubert-ZsilaveczGND, Gisbert SchneiderORCiDGND
URN:urn:nbn:de:hebis:30-66676
DOI:https://doi.org/10.1186/1752-153X-3-S1-O4
ISSN:1752-153X
Parent Title (English):Chemistry central journal, auch Teil von: 4th German Conference on Chemoinformatics, Goslar, Germany. 9–11 November 2008
Publisher:BioMed Central
Place of publication:London
Document Type:Article
Language:English
Date of Publication (online):2009/06/09
Date of first Publication:2009/06/05
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Contributing Corporation:4th German Conference on Chemoinformatics, Goslar, Germany. 9–11 November 2008
Release Date:2009/06/09
Volume:3
Issue:(Suppl 1):O4
Page Number:1
First Page:1
Last Page:1
Note:
© 2009 Weisel et al; licensee BioMed Central Ltd.
Source:Chemistry Central Journal 2009, 3(Suppl 1):O4 ; doi:10.1186/1752-153X-3-S1-O4 ; http://www.journal.chemistrycentral.com/content/3/S1/O4 ;4th German Conference on Chemoinformatics Goslar, Germany. 9–11 November 2008
HeBIS-PPN:214267946
Institutes:Biochemie, Chemie und Pharmazie / Biochemie und Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Licence (German):License LogoDeutsches Urheberrecht