Abstract
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...
Highlights
Address: Goethe-University Frankfurt am Main, Siesmayerstr. 70, D-60323 Frankfurt am Main, Germany * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany. 9–11 November 2008
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 PPARα agonist with an EC50 of 44 nM and 100-fold selectivity against PPARγ has been identified
Summary
Address: Goethe-University Frankfurt am Main, Siesmayerstr. 70, D-60323 Frankfurt am Main, Germany * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany. 9–11 November 2008. E Proschak*, K Sander, H Zettl, Y Tanrikulu, P Schneider, O Rau, H Stark, M Schubert-Zsilavecz and G Schneider 70, D-60323 Frankfurt am Main, Germany * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany. Published: 5 June 2009 Chemistry Central Journal 2009, 3(Suppl 1):O4 doi:10.1186/1752-153X-3-S1-O4
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