From owner-chemistry@ccl.net Thu Jul 23 13:47:00 2009
From: "Esteban Gabriel Vega Hissi egvega::gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Any ORCA user over there
Message-Id: <-39837-090723132015-10438-GGW96qzPR/3pLcnlTOwrMg-x-server.ccl.net>
X-Original-From: Esteban Gabriel Vega Hissi <egvega**gmail.com>
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Date: Thu, 23 Jul 2009 12:25:16 -0400
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Sent to CCL by: Esteban Gabriel Vega Hissi [egvega|*|gmail.com]
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Hi CCL readers,
I have recently downloaded QM program ORCA and I can't run it because of a
segmentation failure in my ubuntu 9 and red hat 9.
Any suggestions?

Thanks in Advance

Estban G. Vega Hissi
Universidad Nacional de San Luis
Argentina

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Hi CCL readers,<br>I have recently downloaded QM program ORCA and I can&#39;t run it because of a segmentation failure in my ubuntu 9 and red hat 9.<br>Any suggestions?<br><br>Thanks in Advance<br><br>Estban G. Vega Hissi<br>
Universidad Nacional de San Luis<br>Argentina<br>

--0016e6db61cadfaa57046f61eebb--


From owner-chemistry@ccl.net Thu Jul 23 19:50:01 2009
From: "James Thomas Metz James.Metz!=!Abbott.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Need clear, published examples of multi-objective medchem optimization
Message-Id: <-39838-090723194712-19670-swQmpcoCH44LJO6MEE4Amw/a\server.ccl.net>
X-Original-From: "James Thomas Metz" <James.Metz() Abbott.com>
Date: Thu, 23 Jul 2009 19:47:06 -0400


Sent to CCL by: "James Thomas Metz" [James.Metz#Abbott.com]
CCL,

I am looking for published references to clear examples of multi-objective medicinal chemistry lead optimization.

By this I mean, clear examples where a publication identifies a lead compound which may have mediocre activity in some biological screen or assay as well as a number of additional measured "defects" e.g., poor solubility, poor brain penetration, poor ADME properties, etc.  Then the same or another publication clearly shows an optimized molecule(s) from the same (or closely related series) where a number of the defects have been simultaneously resolved in the same molecule(s) e.g., improved biological activity, and improved solubility, and improved PK, etc.

It is essential that the publication(s) state the initial and the final experimentally determined values of the various properties being optimized.

Unfortunately, many med chem publications typically follow the SAR for biological activity, then, perhaps give measured ADME values of a few interesting final molecules.  Hence one does not know the ADME or other property status of the initial molecules.

I am currently studying Walter Sneader's interesting books, "Drug Prototypes," and "Drug Discovery - A History," in an attempt to find this information, but not much success from a multi-objective standpoint, so far.

I would be most grateful, if anyone could provide appropriate literature references or suggestions how to obtain this information.

Thank you.

Regards,
Jim Metz

Abbott Laboratories


From owner-chemistry@ccl.net Thu Jul 23 21:21:01 2009
From: "Erik-Jan Ras Erik-Jan.Ras * avantium.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Any ORCA user over there
Message-Id: <-39839-090723154326-13708-ofpkhNDYzxiXdESuqv+NBA###server.ccl.net>
X-Original-From: Erik-Jan Ras <Erik-Jan.Ras:+:avantium.com>
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Sent to CCL by: Erik-Jan Ras [Erik-Jan.Ras---avantium.com]
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Estban,

I've had something similar on my (admittedly somewhat outdated) linux syste=
m on a number of occasions. My diagnosis at that point was that it had noth=
ing to do with the actual software package I was trying to run, but it was =
related to the harddisk becoming fragmented and less efficient after a few =
year of usage.

Try and defragment your disk and try again I would suggest.

Cheers, and good luck...

Erik-Jan


________________________________
> From: owner-chemistry+erikjan.ras=3D=3Davantium.com/a\ccl.net [mailto:owner-c=
hemistry+erikjan.ras=3D=3Davantium.com/a\ccl.net] On Behalf Of Esteban Gabrie=
l Vega Hissi egvega::gmail.com
Sent: Thursday 23 July 2009 18:25
To: Erik-Jan Ras
Subject: CCL: Any ORCA user over there

Hi CCL readers,
I have recently downloaded QM program ORCA and I can't run it because of a =
segmentation failure in my ubuntu 9 and red hat 9.
Any suggestions?

Thanks in Advance

Estban G. Vega Hissi
Universidad Nacional de San Luis
Argentina

________________________________
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<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial">Estban,</font></span></div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial"></font></span>&nbsp;</div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial">I've had something similar on my =
(admittedly somewhat outdated) linux system on a number of occasions. My di=
agnosis at that point was that it had nothing
 to do with the actual software package I was trying to run, but it was rel=
ated to the harddisk becoming fragmented and less efficient after a few yea=
r of usage.
</font></span></div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial"></font></span>&nbsp;</div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial">Try and defragment your disk and =
try again I would suggest.</font></span></div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial"></font></span>&nbsp;</div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial">Cheers, and good luck...</font></=
span></div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial"></font></span>&nbsp;</div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"><font co=
lor=3D"#0000ff" size=3D"2" face=3D"Arial">Erik-Jan</font></span></div>
<div dir=3D"ltr" align=3D"left"><span class=3D"140211019-23072009"></span>&=
nbsp;</div>
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<font size=3D"2" face=3D"Tahoma"><b>From:</b> owner-chemistry&#43;erikjan.r=
as=3D=3Davantium.com/a\ccl.net [mailto:owner-chemistry&#43;erikjan.ras=3D=3Da=
vantium.com/a\ccl.net]
<b>On Behalf Of </b>Esteban Gabriel Vega Hissi egvega::gmail.com<br>
<b>Sent:</b> Thursday 23 July 2009 18:25<br>
<b>To:</b> Erik-Jan Ras<br>
<b>Subject:</b> CCL: Any ORCA user over there<br>
</font><br>
</div>
<div></div>
Hi CCL readers,<br>
I have recently downloaded QM program ORCA and I can't run it because of a =
segmentation failure in my ubuntu 9 and red hat 9.<br>
Any suggestions?<br>
<br>
Thanks in Advance<br>
<br>
Estban G. Vega Hissi<br>
Universidad Nacional de San Luis<br>
Argentina<br>
<br>
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opying are prohibited. This email, attachments
 and (any part of) its content are (1) intended for the named addressee(s) =
only, and (2) strictly confidential and proprietary. All rights are reserve=
d by Avantium Technologies B.V. ('Avantium'). Any unauthorized use, dissemi=
nation, disclosure and/or copying
 is strictly prohibited, except after prior and express written permission =
by Avantium. Avantium is not responsible for the correct transmission and t=
imely receipt of this email and its content. Should you have received this =
email, attachments and its content
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ull. Thank you. http://www.avantium.com/about/legal-disclaimer/<br>
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From owner-chemistry@ccl.net Thu Jul 23 22:00:01 2009
From: "jean-francois prieur jfprieur~~gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: Any ORCA user over there
Message-Id: <-39840-090723152323-11967-dZicJb6kW+/gv2ZuyZk5qw,,server.ccl.net>
X-Original-From: jean-francois prieur <jfprieur]-[gmail.com>
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Sent to CCL by: jean-francois prieur [jfprieur===gmail.com]
You may have more luck on the ORCA mailing list:

http://www.thch.uni-bonn.de/tc/orca_old/index.php?option=com_content&task=view&id=24&Itemid=2

Regards,
JF Prieur

2009/7/23 Esteban Gabriel Vega Hissi egvega::gmail.com
<owner-chemistry(-)ccl.net>:
> Hi CCL readers,
> I have recently downloaded QM program ORCA and I can't run it because of a
> segmentation failure in my ubuntu 9 and red hat 9.
> Any suggestions?
>
> Thanks in Advance
>
> Estban G. Vega Hissi
> Universidad Nacional de San Luis
> Argentina
>