TY  - JOUR
A1  - Proschak, Ewgenij
A1  - Sander, Kerstin
A1  - Zettl, Heiko
A1  - Tanrikulu, Yusuf
A1  - Schneider, Petra
A1  - Rau, Oliver
A1  - Stark, Holger
A1  - Schubert-Zsilavecz, Manfred
A1  - Schneider, Gisbert
T1  - SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement
T2  - Chemistry central journal, auch Teil von: 4th German Conference on Chemoinformatics, Goslar, Germany. 9–11 November 2008
N2  - 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...
Y1  - 2009
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/6591
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30-66676
SN  - 1752-153X
N1  - © 2009 Weisel et al; licensee BioMed Central Ltd.
VL  - 3
IS  - (Suppl 1):O4
SP  - 1
EP  - 1
PB  - BioMed Central
CY  - London
ER  -