4uy1: Difference between revisions

Line 7:

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4uy1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uy1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4uy1 RCSB], [http://www.ebi.ac.uk/pdbsum/4uy1 PDBsum]</span></td></tr>

</table>

== Publication Abstract from PubMed ==

The discovery of potent novel pyrazole containing group X secreted phospholipase A2 inhibitors via structure based virtual screening is reported. Docking was applied on a large set of in-house fragment collection and pharmacophore feature matching was used to filter docking poses. The selected virtual screening hits was run in NMR screening, a potent pyrazole containing fragment hit was identified and confirmed by its complex X-ray structure and the following biochemical assay result. Expansion on the fragment hit has led to further improvement of potency while maintaining high ligand efficiency, thus supporting the further development of this chemical series.

Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLAX) via fragment based virtual screening.,Chen H, Knerr L, Kerud T, Hallberg K, Oster L, Rohman M, Osterlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C Bioorg Med Chem Lett. 2014 Sep 30. pii: S0960-894X(14)01011-7. doi:, 10.1016/j.bmcl.2014.09.058. PMID:25316315<ref>PMID:25316315</ref>

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

</div>

== References ==

__TOC__

</StructureSection>

Navigation menu

Page actions

Page actions

Personal tools

Navigation

Search

Tools

@@ Line 7: / Line 7: @@
 <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4uy1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4uy1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4uy1 RCSB], [http://www.ebi.ac.uk/pdbsum/4uy1 PDBsum]</span></td></tr>
 </table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+The discovery of potent novel pyrazole containing group X secreted phospholipase A2 inhibitors via structure based virtual screening is reported. Docking was applied on a large set of in-house fragment collection and pharmacophore feature matching was used to filter docking poses. The selected virtual screening hits was run in NMR screening, a potent pyrazole containing fragment hit was identified and confirmed by its complex X-ray structure and the following biochemical assay result. Expansion on the fragment hit has led to further improvement of potency while maintaining high ligand efficiency, thus supporting the further development of this chemical series.
+Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLAX) via fragment based virtual screening.,Chen H, Knerr L, Kerud T, Hallberg K, Oster L, Rohman M, Osterlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C Bioorg Med Chem Lett. 2014 Sep 30. pii: S0960-894X(14)01011-7. doi:, 10.1016/j.bmcl.2014.09.058. PMID:25316315<ref>PMID:25316315</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+== References ==
+<references/>
 __TOC__
 </StructureSection>