From owner-chemistry@ccl.net Fri Aug  1 13:03:00 2014
From: "Didier ROGNAN rognan(_)unistra.fr" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: new sc-PDB release
Message-Id: <-50377-140801130122-14007-6b+P/mbCMAU+jTA7HBNePg(a)server.ccl.net>
X-Original-From: "Didier  ROGNAN" <rognan ~ unistra.fr>
Date: Fri, 1 Aug 2014 13:01:20 -0400


Sent to CCL by: "Didier  ROGNAN" [rognan__unistra.fr]
We are happy to announce the latest release of the sc-PDB database (http://bioinfo-pharma/scPDB). This database is a unique repository of PDB files focusing on druggable protein-ligand complexes with full atomic description. The current version comprises 9283 entries including 3678 unique proteins and 5608 unique ligands. For each entry we provide exhaustive information on
	the target
	the ligand
	the binding site
	the protein-ligand interactions.

Thanks to in-house developed algorithms (Desaphy et al, JCIM; 2012, 2013, 2014) to compare binding sites and protein-ligand interaction patterns, each binding site/interaction pattern can be easily compared and aligned to that of other sc-PDB entries to infer 3D similarities.

Among the novel features, the sc-PDB enables:
	a fully renovated and user friendly graphical interface;
	a 2D sketch of every protein-ligand interactions (using the BioSolveIT Poseview method)
	a 3D display of every complex in the AstexViewer
	links to ChEMBL bioactivity data 
	a full list of protein-ligand interactions
	the reorientation of polar hydrogens to optimize intra and intermolecular hydrogen bonds
	an explicit definition of strongly-bound water molecules

All structures (protein, active site, ligand) are prepared in ready-to-use MOL2 file formats and can be downloaded individually or under a variety of user-defined queries.

The sc-PDB archive is a unique starting point for many scenarios in chemogenomics:  molecular docking, active site comparisons, interaction pattern-driven alignment of protein-ligand complexes.

For more information, have a look at http://bioinfo-pharma/scPDB

Contact: Dr. Didier ROGNAN (rognan,+,unistra.fr)


From owner-chemistry@ccl.net Fri Aug  1 14:45:00 2014
From: "Bennion, Brian Bennion1{:}llnl.gov" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: new sc-PDB release
Message-Id: <-50378-140801144250-23014-FgBBO3pa2QpcLDeJyx47FA,+,server.ccl.net>
X-Original-From: "Bennion, Brian" <Bennion1=llnl.gov>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Fri, 1 Aug 2014 18:42:43 +0000
MIME-Version: 1.0


Sent to CCL by: "Bennion, Brian" [Bennion1(!)llnl.gov]
Hello 
It would appear that this link to the database is broken.
Brian Bennion


-----Original Message-----
> From: owner-chemistry+bennion1==llnl.gov%ccl.net [mailto:owner-chemistry+bennion1==llnl.gov%ccl.net] On Behalf Of Didier ROGNAN rognan(_)unistra.fr
Sent: Friday, August 01, 2014 10:01 AM
To: Bennion, Brian
Subject: CCL: new sc-PDB release


Sent to CCL by: "Didier  ROGNAN" [rognan__unistra.fr] We are happy to announce the latest release of the sc-PDB database (http://bioinfo-pharma/scPDB). This database is a unique repository of PDB files focusing on druggable protein-ligand complexes with full atomic description. The current version comprises 9283 entries including 3678 unique proteins and 5608 unique ligands. For each entry we provide exhaustive information on
	the target
	the ligand
	the binding site
	the protein-ligand interactions.

Thanks to in-house developed algorithms (Desaphy et al, JCIM; 2012, 2013, 2014) to compare binding sites and protein-ligand interaction patterns, each binding site/interaction pattern can be easily compared and aligned to that of other sc-PDB entries to infer 3D similarities.

Among the novel features, the sc-PDB enables:
	a fully renovated and user friendly graphical interface;
	a 2D sketch of every protein-ligand interactions (using the BioSolveIT Poseview method)
	a 3D display of every complex in the AstexViewer
	links to ChEMBL bioactivity data 
	a full list of protein-ligand interactions
	the reorientation of polar hydrogens to optimize intra and intermolecular hydrogen bonds
	an explicit definition of strongly-bound water molecules

All structures (protein, active site, ligand) are prepared in ready-to-use MOL2 file formats and can be downloaded individually or under a variety of user-defined queries.

The sc-PDB archive is a unique starting point for many scenarios in chemogenomics:  molecular docking, active site comparisons, interaction pattern-driven alignment of protein-ligand complexes.

For more information, have a look at http://bioinfo-pharma/scPDB

Contact: Dr. Didier ROGNAN (rognan- -unistra.fr)http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Fri Aug  1 17:03:00 2014
From: "Jim Kress jimkress35,+,gmail.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: new sc-PDB release
Message-Id: <-50379-140801170200-16316-aUHecUVBCKmAcWPfI1SXkg_-_server.ccl.net>
X-Original-From: "Jim Kress" <jimkress35..gmail.com>
Content-Language: en-us
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	charset="us-ascii"
Date: Fri, 1 Aug 2014 17:01:42 -0400
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [jimkress35+/-gmail.com]
Perhaps they meant this:

http://bioinfo-pharma.u-strasbg.fr/scPDB/

?

Jim

-----Original Message-----
> From: owner-chemistry+jimkress35==gmail.com===ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com===ccl.net] On Behalf Of Bennion,
Brian Bennion1{:}llnl.gov
Sent: Friday, August 01, 2014 2:43 PM
To: Kress, Jim 
Subject: CCL: new sc-PDB release


Sent to CCL by: "Bennion, Brian" [Bennion1(!)llnl.gov] Hello It would appear
that this link to the database is broken.
Brian Bennion


-----Original Message-----
> From: owner-chemistry+bennion1==llnl.gov.:.ccl.net
[mailto:owner-chemistry+bennion1==llnl.gov.:.ccl.net] On Behalf Of Didier
ROGNAN rognan(_)unistra.fr
Sent: Friday, August 01, 2014 10:01 AM
To: Bennion, Brian
Subject: CCL: new sc-PDB release


Sent to CCL by: "Didier  ROGNAN" [rognan__unistra.fr] We are happy to
announce the latest release of the sc-PDB database
(http://bioinfo-pharma/scPDB). This database is a unique repository of PDB
files focusing on druggable protein-ligand complexes with full atomic
description. The current version comprises 9283 entries including 3678
unique proteins and 5608 unique ligands. For each entry we provide
exhaustive information on
	the target
	the ligand
	the binding site
	the protein-ligand interactions.

Thanks to in-house developed algorithms (Desaphy et al, JCIM; 2012, 2013,
2014) to compare binding sites and protein-ligand interaction patterns, each
binding site/interaction pattern can be easily compared and aligned to that
of other sc-PDB entries to infer 3D similarities.

Among the novel features, the sc-PDB enables:
	a fully renovated and user friendly graphical interface;
	a 2D sketch of every protein-ligand interactions (using the
BioSolveIT Poseview method)
	a 3D display of every complex in the AstexViewer
	links to ChEMBL bioactivity data 
	a full list of protein-ligand interactions
	the reorientation of polar hydrogens to optimize intra and
intermolecular hydrogen bonds
	an explicit definition of strongly-bound water molecules

All structures (protein, active site, ligand) are prepared in ready-to-use
MOL2 file formats and can be downloaded individually or under a variety of
user-defined queries.

The sc-PDB archive is a unique starting point for many scenarios in
chemogenomics:  molecular docking, active site comparisons, interaction
pattern-driven alignment of protein-ligand complexes.

For more information, have a look at http://bioinfo-pharma/scPDB

Contact: Dr. Didier ROGNAN (rognan-
-unistra.fr)http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.ne
t/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Fri Aug  1 17:38:00 2014
From: "Didier ROGNAN rognan|-|unistra.fr" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: new sc-PDB release
Message-Id: <-50380-140801173640-30640-7AjbaxRlI7Fw6JMwVhMRsQ[A]server.ccl.net>
X-Original-From: "Didier  ROGNAN" <rognan _ unistra.fr>
Date: Fri, 1 Aug 2014 17:36:39 -0400


Sent to CCL by: "Didier  ROGNAN" [rognan\a/unistra.fr]
We are happy to announce the latest release of the sc-PDB database (http://bioinfo-pharma.u-strasbg.fr/scPDB). This database is a unique repository of PDB files focusing on druggable protein-ligand complexes with full atomic description. The current version comprises 9283 entries including 3678 unique proteins and 5608 unique ligands. For each entry we provide exhaustive information on
	the target
	the ligand
	the binding site
	the protein-ligand interactions.

Thanks to in-house developed algorithms (Desaphy et al, JCIM; 2012, 2013, 2014) to compare binding sites and protein-ligand interaction patterns, each binding site/interaction pattern can be easily compared and aligned to that of other sc-PDB entries to infer 3D similarities.

Among the novel features, the sc-PDB enables:
	a fully renovated and user friendly graphical interface;
	a 2D sketch of every protein-ligand interactions (using the BioSolveIT Poseview method)
	a 3D display of every complex in the AstexViewer
	links to ChEMBL bioactivity data 
	a full list of protein-ligand interactions
	the reorientation of polar hydrogens to optimize intra and intermolecular hydrogen bonds
	an explicit definition of strongly-bound water molecules

All structures (protein, active site, ligand) are prepared in ready-to-use MOL2 file formats and can be downloaded individually or under a variety of user-defined queries.

The sc-PDB archive is a unique starting point for many scenarios in chemogenomics:  molecular docking, active site comparisons, interaction pattern-driven alignment of protein-ligand complexes.

For more information, have a look at http://bioinfo-pharma.u-strasbg.fr/scPDB

Contact: Dr. Didier ROGNAN (rognan===unistra.fr)


From owner-chemistry@ccl.net Fri Aug  1 22:23:00 2014
From: "Prof Ponnadurai Ramasami ramchemi+/-intnet.mu" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: Virtual Conference on Computational Chemistry-[VCCC-2014]
Message-Id: <-50381-140801222050-8766-/1DyB9xGAi07deKEs3jwxg],[server.ccl.net>
X-Original-From: "Prof Ponnadurai Ramasami" <ramchemi!=!intnet.mu>
Content-Language: en-gb
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0007_01CFAE19.D9263910"
Date: Sat, 2 Aug 2014 06:20:24 +0400
MIME-Version: 1.0


Sent to CCL by: "Prof Ponnadurai Ramasami" [ramchemi a intnet.mu]
This is a multipart message in MIME format.

------=_NextPart_000_0007_01CFAE19.D9263910
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: 7bit

Dear All,

Greetings from Mauritius.

 

A virtual conference on computational chemistry, VCCC-2014, has started (1st
to 31st August 2014).

http://sites.uom.ac.mu/vccc2014/

 

The list of e-presentations is available for download.

http://sites.uom.ac.mu/vccc2014/images/stories/Programme_VCCC-2014.pdf

 

Free registration is possible.

 

Kind regards.

Ramasami

 

 


------=_NextPart_000_0007_01CFAE19.D9263910
Content-Type: text/html;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" =
xmlns=3D"http://www.w3.org/TR/REC-html40">

<head>
<meta http-equiv=3DContent-Type content=3D"text/html; =
charset=3Dus-ascii">
<meta name=3DGenerator content=3D"Microsoft Word 12 (filtered medium)">
<style>
<!--
 /* Font Definitions */
 |font-face
	{font-family:"Cambria Math";
	panose-1:2 4 5 3 5 4 6 3 2 4;}
|font-face
	{font-family:Calibri;
	panose-1:2 15 5 2 2 2 4 3 2 4;}
 /* Style Definitions */
 p.MsoNormal, li.MsoNormal, div.MsoNormal
	{margin:0cm;
	margin-bottom:.0001pt;
	font-size:11.0pt;
	font-family:"Calibri","sans-serif";}
a:link, span.MsoHyperlink
	{mso-style-priority:99;
	color:blue;
	text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
	{mso-style-priority:99;
	color:purple;
	text-decoration:underline;}
span.EmailStyle17
	{mso-style-type:personal-compose;
	font-family:"Calibri","sans-serif";
	color:windowtext;}
.MsoChpDefault
	{mso-style-type:export-only;}
|page Section1
	{size:612.0pt 792.0pt;
	margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.Section1
	{page:Section1;}
-->
</style>
<!--[if gte mso 9]><xml>
 <o:shapedefaults v:ext=3D"edit" spidmax=3D"1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
 <o:shapelayout v:ext=3D"edit">
  <o:idmap v:ext=3D"edit" data=3D"1" />
 </o:shapelayout></xml><![endif]-->
</head>

<body lang=3DEN-GB link=3Dblue vlink=3Dpurple>

<div class=3DSection1>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>Dear =
All,<o:p></o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>Greetings from =
Mauritius.<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>A virtual =
conference on computational
chemistry, VCCC-2014, has started (1<sup>st</sup> to 31<sup>st</sup> =
August
2014).<o:p></o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'><a
href=3D"http://sites.uom.ac.mu/vccc2014/">http://sites.uom.ac.mu/vccc2014=
/</a><o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>The list of =
e-presentations is
available for download.<o:p></o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'><a
href=3D"http://sites.uom.ac.mu/vccc2014/images/stories/Programme_VCCC-201=
4.pdf">http://sites.uom.ac.mu/vccc2014/images/stories/Programme_VCCC-2014=
.pdf</a><o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>Free registration =
is
possible.<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>

<p class=3DMsoNormal><span style=3D'font-size:14.0pt'>Kind =
regards.<o:p></o:p></span></p>

<p class=3DMsoNormal><span =
style=3D'font-size:14.0pt'>Ramasami<o:p></o:p></span></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

</div>

</body>

</html>

------=_NextPart_000_0007_01CFAE19.D9263910--