6vlm: Difference between revisions

Line 1:

==Core Catalytic Domain of HIV Integrase in complex with virtual screening hit==

== Structural highlights ==

<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VLM OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6VLM FirstGlance]. <br>

<table><tr><td colspan='2'>[[6vlm]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VLM OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6VLM FirstGlance]. <br>

</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6vlm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vlm OCA], [http://pdbe.org/6vlm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6vlm RCSB], [http://www.ebi.ac.uk/pdbsum/6vlm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6vlm ProSAT]</span></td></tr>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=R2D:[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic+acid'>R2D</scene></td></tr>

<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6vlm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vlm OCA], [http://pdbe.org/6vlm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6vlm RCSB], [http://www.ebi.ac.uk/pdbsum/6vlm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6vlm ProSAT]</span></td></tr>

</table>

== Publication Abstract from PubMed ==

Two orthogonal approaches for hit identification in drug discovery are large-scale in vitro and in silico screening. In recent years, due to the emergence of new targets and a rapid increase in the size of the readily synthesizable chemical space, there is a growing emphasis on the integration of the two techniques to improve the hit finding efficiency. Here, we highlight three examples of drug discovery projects at Merck & Co., Inc., Kenilworth, NJ, USA in which different virtual screening (VS) techniques, each specifically tailored to leverage knowledge available for the target, were utilized to augment the selection of high-quality chemical matter for in vitro assays and to enhance the diversity and tractability of hits. Central to success is a fully integrated workflow combining in silico and experimental expertise at every stage of the hit identification process. We advocate that workflows encompassing VS as part of an integrated hit finding plan should be widely adopted to accelerate hit identification and foster cross-functional collaborations in modern drug discovery.

Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.,Yan XC, Sanders JM, Gao YD, Tudor M, Haidle AM, Klein DJ, Converso A, Lesburg CA, Zang Y, Wood HB J Chem Inf Model. 2020 May 1. doi: 10.1021/acs.jcim.0c00113. PMID:32309939<ref>PMID:32309939</ref>

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

</div>

== References ==

__TOC__

</StructureSection>

[[Category: Large Structures]]

[[Category: Klein DJ]]

[[Category: Klein, D J]]

[[Category: Sanders JM]]

[[Category: Sanders, J M]]

[[Category: Hydrolase]]

[[Category: Inhibitor]]

[[Category: Transferase-transferase inhibitor complex]]

[[Category: Viral protein]]

Navigation menu

Page actions

Page actions

Personal tools

Navigation

Search

Tools

@@ Line 1: / Line 1: @@
 ==Core Catalytic Domain of HIV Integrase in complex with virtual screening hit==
-<StructureSection load='6vlm' size='340' side='right'caption='[[6vlm]]' scene=''>
+<StructureSection load='6vlm' size='340' side='right'caption='[[6vlm]], [[Resolution|resolution]] 2.32&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VLM OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6VLM FirstGlance]. <br>
+<table><tr><td colspan='2'>[[6vlm]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VLM OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6VLM FirstGlance]. <br>
-</td></tr><tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6vlm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vlm OCA], [http://pdbe.org/6vlm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6vlm RCSB], [http://www.ebi.ac.uk/pdbsum/6vlm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6vlm ProSAT]</span></td></tr>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=R2D:[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic+acid'>R2D</scene></td></tr>
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6vlm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vlm OCA], [http://pdbe.org/6vlm PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6vlm RCSB], [http://www.ebi.ac.uk/pdbsum/6vlm PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6vlm ProSAT]</span></td></tr>
 </table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Two orthogonal approaches for hit identification in drug discovery are large-scale in vitro and in silico screening. In recent years, due to the emergence of new targets and a rapid increase in the size of the readily synthesizable chemical space, there is a growing emphasis on the integration of the two techniques to improve the hit finding efficiency. Here, we highlight three examples of drug discovery projects at Merck &amp; Co., Inc., Kenilworth, NJ, USA in which different virtual screening (VS) techniques, each specifically tailored to leverage knowledge available for the target, were utilized to augment the selection of high-quality chemical matter for in vitro assays and to enhance the diversity and tractability of hits. Central to success is a fully integrated workflow combining in silico and experimental expertise at every stage of the hit identification process. We advocate that workflows encompassing VS as part of an integrated hit finding plan should be widely adopted to accelerate hit identification and foster cross-functional collaborations in modern drug discovery.
+Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.,Yan XC, Sanders JM, Gao YD, Tudor M, Haidle AM, Klein DJ, Converso A, Lesburg CA, Zang Y, Wood HB J Chem Inf Model. 2020 May 1. doi: 10.1021/acs.jcim.0c00113. PMID:32309939<ref>PMID:32309939</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 6vlm" style="background-color:#fffaf0;"></div>
+== References ==
+<references/>
 __TOC__
 </StructureSection>
 [[Category: Large Structures]]
-[[Category: Klein DJ]]
+[[Category: Klein, D J]]
-[[Category: Sanders JM]]
+[[Category: Sanders, J M]]
+[[Category: Hydrolase]]
+[[Category: Inhibitor]]
+[[Category: Transferase-transferase inhibitor complex]]
+[[Category: Viral protein]]