From owner-chemistry@ccl.net Mon Jan 20 02:55:00 2014
From: "uekstrom]-[gmail.com uekstrom]-[gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: Standard Hybrids vs Highly Non-Local Hybrids in TD-DFT
Message-Id: <-49571-140120021622-10806-cOBquQuQpXRLm9QpGhPTDQ!^!server.ccl.net>
X-Original-From: "uekstrom ~~ gmail.com" <uekstrom ~~ gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 20 Jan 2014 08:16:12 +0100
MIME-Version: 1.0


Sent to CCL by: "uekstrom(~)gmail.com" [uekstrom(~)gmail.com]
How do you know that your results are worse? Are you including all
effects in your model that are important in the real system, like
vibrational and solvent effects? These effects tend to lower
excitation energies, and the standard GGA's and hybrids have an error
also makes the excitation energies smaller.

About rescaling and shifting: From my limited experience the "brand
new" functionals have an average error in excitation energies that is
close to zero. Therefore it doesn't make sense to apply some empirical
adjustment to them. However, someone else may have done a more
systematic study and come to a different conclusion.

Regards,
Ulf Ekstrom, University of Oslo

2014/1/18 Anne Weresiuk aweresiuk~!~gmail.com <owner-chemistry/./ccl.net>:
>
> Sent to CCL by: "Anne  Weresiuk" [aweresiuk : gmail.com]
> Dear CCLers,
>
> As a newbie I have a general question about TD-DFT simulations of absorption
> and emission spectra in organic systems. I was performing the computations
> with brand new non-local functionals like M06-2x, M11, wb97xd etc. as I
> naively believed them to be superior in the case of TD-DFT. However, I
> noticed that the calculated results are much worse than in the case of
> standard hybrids like PBE0 or B3LYP. Finally I found the paper 'TD-DFT
> Performance for the Visible Absorption Spectra of Organic Dyes: Conventional
> versus Long-Range Hybrids' by Denis Jacquemin et al. where the same tendency
> was clearly manifested (but I did not found its explanation).
>
> I am wondering what is the reason that (in example) b3lyp is much better than
> cam-b3lyp in the field of calculated wavenumbers? The question is, why non-
> local functionals overestimate the excitation energies? Why the errors are
> generally growing with increasing amount of hartree fock exchange? Is is
> acceptable to somehow uniformly rescale the calculated wavelenghts (like in
> the case of vibrational analysis)? Or maybe, if we do not deal with charge-
> transfer states we should rather avoid this non-local functionals? I would
> really appreciate any comments in this field.
>
> Kind regards,
> Anne>
>


From owner-chemistry@ccl.net Mon Jan 20 03:39:01 2014
From: "Muhammad Jawad jawadfs===cemb.edu.pk" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49572-140120033733-30645-3nskBZiF2OBv/GFZo8175Q_._server.ccl.net>
X-Original-From: "Muhammad  Jawad" <jawadfs|*|cemb.edu.pk>
Date: Mon, 20 Jan 2014 03:37:32 -0500


Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk]
Hi,

Can anybody send me ADMET Predictor software. I have to use it for study. I will be very thankful.
http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=11&pID=13

Regards
Muhammad Jawad


From owner-chemistry@ccl.net Mon Jan 20 09:05:00 2014
From: "Jim Kress ccl_nospam]=[kressworks.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49573-140120085551-22737-B9HR9S+tY8wR3+LVB2WjbA^_^server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam*kressworks.com>
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	charset="us-ascii"
Date: Mon, 20 Jan 2014 08:55:57 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam#,#kressworks.com]
No.  You are supposed to PURCHASE a license.  It is not "freeware" or
"shareware".

Jim

-----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com[#]ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com[#]ccl.net] On Behalf Of
Muhammad Jawad jawadfs===cemb.edu.pk
Sent: Monday, January 20, 2014 3:38 AM
To: Kress, Jim 
Subject: CCL: AMDET Predictor Software Request


Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk] Hi,

Can anybody send me ADMET Predictor software. I have to use it for study. I
will be very thankful.
http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=
11&pID=13

Regards
Muhammad Jawadhttp://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 Mon Jan 20 09:40:00 2014
From: "Simon Cross simon#moldiscovery.com" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL: Flexible small molecule alignment software
Message-Id: <-49574-140120034522-4004-temp07IofarE8vRVDJg3PA]^[server.ccl.net>
X-Original-From: Simon Cross <simon%a%moldiscovery.com>
Content-Type: multipart/alternative;
 boundary="------------030805020400020900070308"
Date: Mon, 20 Jan 2014 09:45:12 +0100
MIME-Version: 1.0


Sent to CCL by: Simon Cross [simon|*|moldiscovery.com]
This is a multi-part message in MIME format.
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Content-Type: text/plain; charset=UTF-8; format=flowed
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Hi Jian, we also published approaches to do this, called FLAP and 
FLAPpharm. You can align to a bioactive template or derive the bioactive 
conformation from 2D input automatically. FLAP is a field-based approach 
that uses GRID molecular interaction fields, which means you can also 
use the output directly for 3D-QSAR, or perform large-scale virtual 
screening using the derived pharmacophoric interaction fields.

Cross S, Baroni M, Goracci L, and Cruciani G. GRID-Based 
Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for 
Pharmacophore Elucidation. J. Chem. Inf. Model. 2012, 52(10):2587-2598. 
<http://pubs.acs.org/doi/abs/10.1021/ci300153d>

Cross S, Ortuso F, Baroni M, Costa G, Distinto S, Moraca F, Alcaro S, 
and Cruciani G. GRID-Based Three-Dimensional Pharmacophores II: 
PharmBench, a Benchmark Data Set for Evaluating Pharmacophore 
Elucidation Methods. J. Chem. Inf. Model. 2012, 52(10):2599-2608. 
<http://pubs.acs.org/doi/abs/10.1021/ci300154n>

My best,

Simon

On 20/01/14 00:10, Wang Jian jian.wang,inbox.com wrote:
> Sent to CCL by: Wang Jian [jian.wang||inbox.com]
> Thank you, Alex!
> Thats really helpful!
> Good luck!
>
> Jian
>
>> -----Original Message-----
>> From: owner-chemistry^ccl.net
>> Sent: Mon, 6 Jan 2014 13:15:45 +0100 (CET)
>> To: jian.wang^inbox.com
>> Subject: CCL: Flexible small molecule alignment software
>>
>>
>> Sent to CCL by: Alex Allardyce [aallardyce(~)chemaxon.com]
>> HI Jian,
>>
>> I forward this link to a recent review published in Drug Discovery. I
>> think it is useful for context but covers and sums some recent relevant
>> developments at ChemAxon, which we are quite proud of.
>>
>> New Approaches to Virtual Screening:
>> http://www.dddmag.com/articles/2013/12/new-approaches-virtual-screening
>>
>> Best wishes for 2014 from an unseasonably, but quite reasonably warm
>> Budapest
>> Alex
>>
>> ----- Original Message -----
>>> From: "Jian Wang jian.wang---inbox.com" <owner-chemistry\a/ccl.net>
>> To: "Alex Allardyce " <aa\a/chemaxon.hu>
>> Sent: Friday, January 3, 2014 5:10:19 AM
>> Subject: CCL: Flexible small molecule alignment software
>>
>>
>> Sent to CCL by: "Jian  Wang" [jian.wang(0)inbox.com]
>> Hi, happy new year!
>> Can anyone recommend some free software for conformation analysis and
>> flexible
>> alignment of ligands onto a bioactive conformation of reference (or
>> template)
>> molecule?
>> I have some information such as ChemAxon, FieldAlign, etc. And I want to
>> find
>> more.
>> Thanks in advance!
>>
>> Jianhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt____________________________________________________________
> GET FREE SMILEYS FOR YOUR IM & EMAIL - Learn more at http://www.inbox.com/smileys
> Works with AIM®, MSN® Messenger, Yahoo!® Messenger, ICQ®, Google Talk™ and most webmails>
>


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<html>
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    <meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    <div class="moz-cite-prefix">Hi Jian, we also published approaches
      to do this, called FLAP and FLAPpharm. You can align to a
      bioactive template or derive the bioactive conformation from 2D
      input automatically. FLAP is a field-based approach that uses GRID
      molecular interaction fields, which means you can also use the
      output directly for 3D-QSAR, or perform large-scale virtual
      screening using the derived pharmacophoric interaction fields. <br>
      <br>
      <p><a href="http://pubs.acs.org/doi/abs/10.1021/ci300153d">Cross
          S, Baroni M, Goracci L, and Cruciani G. GRID-Based
          Three-Dimensional Pharmacophores I: FLAPpharm, a Novel
          Approach for Pharmacophore Elucidation. J. Chem. Inf. Model.
          2012, 52(10):2587-2598.</a></p>
      <p><a href="http://pubs.acs.org/doi/abs/10.1021/ci300154n">Cross
          S, Ortuso F, Baroni M, Costa G, Distinto S, Moraca F, Alcaro
          S, and Cruciani G. GRID-Based Three-Dimensional Pharmacophores
          II: PharmBench, a Benchmark Data Set for Evaluating
          Pharmacophore Elucidation Methods. J. Chem. Inf. Model. 2012,
          52(10):2599-2608.</a></p>
      My best,<br>
      <br>
      Simon<br>
      <br>
      On 20/01/14 00:10, Wang Jian jian.wang,inbox.com wrote:<br>
    </div>
    <blockquote
cite="mid:-id%2349m-49570-140119181051-4020-+B9LyJaL94XpOt5f2i%2FkcQ,,server.ccl.net"
      type="cite">
      <pre wrap="">
Sent to CCL by: Wang Jian [jian.wang||inbox.com]
Thank you, Alex!
Thats really helpful!
Good luck!

Jian

</pre>
      <blockquote type="cite">
        <pre wrap="">-----Original Message-----
> From: owner-chemistry^ccl.net
Sent: Mon, 6 Jan 2014 13:15:45 +0100 (CET)
To: jian.wang^inbox.com
Subject: CCL: Flexible small molecule alignment software


Sent to CCL by: Alex Allardyce [aallardyce(~)chemaxon.com]
HI Jian,

I forward this link to a recent review published in Drug Discovery. I
think it is useful for context but covers and sums some recent relevant
developments at ChemAxon, which we are quite proud of.

New Approaches to Virtual Screening:
<a class="moz-txt-link-freetext" href="http://www.dddmag.com/articles/2013/12/new-approaches-virtual-screening">http://www.dddmag.com/articles/2013/12/new-approaches-virtual-screening</a>

Best wishes for 2014 from an unseasonably, but quite reasonably warm
Budapest
Alex

----- Original Message -----
</pre>
        <blockquote type="cite">
          <pre wrap="">From: "Jian Wang jian.wang---inbox.com" &lt;owner-chemistry\a/ccl.net&gt;
</pre>
        </blockquote>
        <pre wrap="">To: "Alex Allardyce " &lt;aa\a/chemaxon.hu&gt;
Sent: Friday, January 3, 2014 5:10:19 AM
Subject: CCL: Flexible small molecule alignment software


Sent to CCL by: "Jian  Wang" [jian.wang(0)inbox.com]
Hi, happy new year!
Can anyone recommend some free software for conformation analysis and
flexible
alignment of ligands onto a bioactive conformation of reference (or
template)
molecule?
I have some information such as ChemAxon, FieldAlign, etc. And I want to
find
more.
Thanks in advance!

Jianhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt____________________________________________________________
</pre>
      </blockquote>
      <pre wrap="">GET FREE SMILEYS FOR YOUR IM &amp; EMAIL - Learn more at <a class="moz-txt-link-freetext" href="http://www.inbox.com/smileys">http://www.inbox.com/smileys</a>
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</pre>
    </blockquote>
    <br>
  </body>
</html>

--------------030805020400020900070308--


From owner-chemistry@ccl.net Mon Jan 20 12:43:00 2014
From: "Wolf Ihlenfeldt wdi]![xemistry.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49575-140120045618-13303-SefO8uG02nctn2nc0ImAFQ*server.ccl.net>
X-Original-From: Wolf Ihlenfeldt <wdi!A!xemistry.com>
Content-Transfer-Encoding: 8bit
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Date: Mon, 20 Jan 2014 10:56:11 +0100
MIME-Version: 1.0


Sent to CCL by: Wolf Ihlenfeldt [wdi\a/xemistry.com]
Why did this request get though the filters? I read this post as a
blunt request for a cracked copy of an expensive commercial product.

If you need such software for your research and cannot afford normal
commercial pricing, the only acceptable way is to contact the vendor
directly and talk to them. Most have special conditions for academia,
and may even provide you, on a case-by-case basis,  a free copy.

However, after such a post, this is in all probability no longer be an
option for you, since you will be seen as an uncontrollable risk to
illegally disseminate software you received under special conditions
and are now blacklisted throughout the industry.

You have just officially shot yourself in your own foot.



On Mon, Jan 20, 2014 at 9:37 AM, Muhammad Jawad jawadfs===cemb.edu.pk
<owner-chemistry*ccl.net> wrote:
>
> Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk]
> Hi,
>
> Can anybody send me ADMET Predictor software. I have to use it for study. I will be very thankful.
> http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=11&pID=13
>
> Regards
> Muhammad Jawad>
>



-- 
Wolf-D. Ihlenfeldt -  Xemistry GmbH - wdi*xemistry.com
Phone: +49 6174 201455 - Fax +49 6174 209665
---
xemistry gmbh – Geschäftsführer/Managing Director: Dr. W. D. Ihlenfeldt
Address: Hainholzweg 11, D-61462 Königstein, Germany
HR Königstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719


From owner-chemistry@ccl.net Mon Jan 20 13:18:00 2014
From: "Billy McCann thebillywayne:-:gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49576-140120121338-23024-7PbityxVL4fMbF5HjJN2Ow+/-server.ccl.net>
X-Original-From: Billy McCann <thebillywayne::gmail.com>
Content-Type: multipart/alternative; boundary=047d7b86eae6e6aed304f06a02d8
Date: Mon, 20 Jan 2014 12:13:17 -0500
MIME-Version: 1.0


Sent to CCL by: Billy McCann [thebillywayne-.-gmail.com]
--047d7b86eae6e6aed304f06a02d8
Content-Type: text/plain; charset=UTF-8

Muhammed,

The CCL is associated with a private company, "Computational Chemistry
List, Ltd", located in the United States.  Also, Simulations Plus, Inc. is
United States based company.

In the US, there are laws which prohibit people from breaking the End User
License Agreement Agreement. As such, it would be illegal for anyone to
give you a licensed copy of ADMET.

Regards,

Billy Wayne McCann, Ph.D.
Google+ <https://plus.google.com/+BillyWayneMcCann>
IRC
PGP Key <http://pgp.mit.edu/pks/lookup?op=get&search=0x223A2CAA56146040>
"I love those best who make the impossible their quest." ~ Faust (Goethe)
[00(01|10)11]



On Mon, Jan 20, 2014 at 8:55 AM, Jim Kress ccl_nospam]=[kressworks.com <
owner-chemistry[*]ccl.net> wrote:

>
> Sent to CCL by: "Jim Kress" [ccl_nospam#,#kressworks.com]
> No.  You are supposed to PURCHASE a license.  It is not "freeware" or
> "shareware".
>
> Jim
>
> -----Original Message-----
> > From: owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net] On Behalf Of
> Muhammad Jawad jawadfs===cemb.edu.pk
> Sent: Monday, January 20, 2014 3:38 AM
> To: Kress, Jim
> Subject: CCL: AMDET Predictor Software Request
>
>
> Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk] Hi,
>
> Can anybody send me ADMET Predictor software. I have to use it for study. I
> will be very thankful.
>
> http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=
> 11&pID=13
>
> Regards
> Muhammad Jawadhttp://
> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>
>

--047d7b86eae6e6aed304f06a02d8
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:verdana,=
sans-serif">Muhammed,<br><br></div><div class=3D"gmail_default" style=3D"fo=
nt-family:verdana,sans-serif">The CCL is associated with a private company,=
 &quot;Computational Chemistry List, Ltd&quot;, located in the United State=
s.=C2=A0 Also, Simulations Plus, Inc. is United States based company.=C2=A0=
 <br>


<br>In the US, there are laws which prohibit people from breaking the End U=
ser License Agreement Agreement. As such, it would be illegal for anyone to=
 give you a licensed copy of ADMET.=C2=A0 <br><br></div><div class=3D"gmail=
_default" style=3D"font-family:verdana,sans-serif">


Regards,<br></div></div><div class=3D"gmail_extra"><br clear=3D"all"><div><=
div dir=3D"ltr"><div><div><font face=3D"verdana,sans-serif">Billy Wayne McC=
ann, Ph.D.<br><a href=3D"https://plus.google.com/+BillyWayneMcCann" target=
=3D"_blank">Google+</a><br>

</font></div><font face=3D"verdana,sans-serif"><a>IRC</a><br><a href=3D"htt=
p://pgp.mit.edu/pks/lookup?op=3Dget&amp;search=3D0x223A2CAA56146040" target=
=3D"_blank">PGP Key</a><br></font></div><font face=3D"verdana,sans-serif">&=
quot;I love those best who make the impossible their quest.&quot; ~ Faust (=
Goethe)<br>

[00(01|10)11]<br></font><div><font face=3D"verdana,sans-serif"><br></font><=
/div></div></div>
<br><br><div class=3D"gmail_quote">On Mon, Jan 20, 2014 at 8:55 AM, Jim Kre=
ss ccl_nospam]=3D[<a href=3D"http://kressworks.com">kressworks.com</a> <spa=
n dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry[*]ccl.net" target=3D"_bla=
nk">owner-chemistry[*]ccl.net</a>&gt;</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Jim Kress&quot; [ccl_nospam#,#<a href=3D"http://kress=
works.com" target=3D"_blank">kressworks.com</a>]<br>
No. =C2=A0You are supposed to PURCHASE a license. =C2=A0It is not &quot;fre=
eware&quot; or<br>
&quot;shareware&quot;.<br>
<br>
Jim<br>
<div class=3D"im"><br>
-----Original Message-----<br>
&gt; From: owner-chemistry+ccl_nospam=3D=3D<a href=3D"http://kressworks.com=
" target=3D"_blank">kressworks.com</a>]|[<a href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a><br>
[mailto:<a href=3D"mailto:owner-chemistry%2Bccl_nospam">owner-chemistry+ccl=
_nospam</a>=3D=3D<a href=3D"http://kressworks.com" target=3D"_blank">kressw=
orks.com</a>]|[<a href=3D"http://ccl.net" target=3D"_blank">ccl.net</a>] On=
 Behalf Of<br>


Muhammad Jawad jawadfs=3D=3D=3D<a href=3D"http://cemb.edu.pk" target=3D"_bl=
ank">cemb.edu.pk</a><br>
Sent: Monday, January 20, 2014 3:38 AM<br>
To: Kress, Jim<br>
Subject: CCL: AMDET Predictor Software Request<br>
<br>
<br>
Sent to CCL by: &quot;Muhammad =C2=A0Jawad&quot; [jawadfs-$-<a href=3D"http=
://cemb.edu.pk" target=3D"_blank">cemb.edu.pk</a>] Hi,<br>
<br>
Can anybody send me ADMET Predictor software. I have to use it for study. I=
<br>
will be very thankful.<br>
<a href=3D"http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&=
amp;grpID=3D1&amp;cID=3D
11&amp;pID=3D13" target=3D"_blank">http://www.simulations-plus.com/Products=
.aspx?ADMET%20Predictor&amp;grpID=3D1&amp;cID=3D<br>
11&amp;pID=3D13</a><br>
<br>
Regards<br>
</div>Muhammad Jawadhttp://<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_c=
cl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/sp=
ammers.txt" target=3D"_blank">www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp:=
//www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt</a><=
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--047d7b86eae6e6aed304f06a02d8--


From owner-chemistry@ccl.net Mon Jan 20 14:51:01 2014
From: "Kim CK kckyung()inha.ac.kr" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49577-140120140946-16208-jnjn5afkBRYy4lU3AjrqzQ _ server.ccl.net>
X-Original-From: Kim CK <kckyung{:}inha.ac.kr>
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	boundary="_94d89e16-1057-4b57-a9ae-1f4ec56cbeeb_"
Date: Mon, 20 Jan 2014 19:09:35 +0000
MIME-Version: 1.0


Sent to CCL by: Kim CK [kckyung]=[inha.ac.kr]
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--_94d89e16-1057-4b57-a9ae-1f4ec56cbeeb_--


From owner-chemistry@ccl.net Mon Jan 20 15:47:00 2014
From: "Raghu R raghu.rama.chem]![gmail.com" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49578-140120152538-21787-ESZT2ZcAMNC+6f6mVT3d/w|*|server.ccl.net>
X-Original-From: Raghu R <raghu.rama.chem,+,gmail.com>
Content-Type: multipart/alternative; boundary=047d7bdc05e866b3b804f06cb155
Date: Mon, 20 Jan 2014 21:25:30 +0100
MIME-Version: 1.0


Sent to CCL by: Raghu R [raghu.rama.chem..gmail.com]
--047d7bdc05e866b3b804f06cb155
Content-Type: text/plain; charset=ISO-8859-1

Hi,

I think you could either ask the ADMET developers for a trial license at
this link

http://www.simulations-plus.com/softwareform.aspx

or find a lab nearby who might have access to the software and find out if
you might be allowed to use it.

cheers,
Raghu


On Mon, Jan 20, 2014 at 9:37 AM, Muhammad Jawad jawadfs===cemb.edu.pk <
owner-chemistry]![ccl.net> wrote:

>
> Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk]
> Hi,
>
> Can anybody send me ADMET Predictor software. I have to use it for study.
> I will be very thankful.
>
> http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=11&pID=13
>
> Regards
> Muhammad Jawad>
>
>

--047d7bdc05e866b3b804f06cb155
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div class=3D"gmail_default" style=3D"font-family:arial,he=
lvetica,sans-serif">Hi,<br><br></div><div class=3D"gmail_default" style=3D"=
font-family:arial,helvetica,sans-serif">I think you could either ask the AD=
MET developers for a trial license at this link<br>
<br><a href=3D"http://www.simulations-plus.com/softwareform.aspx">http://ww=
w.simulations-plus.com/softwareform.aspx</a><br><br>or find a lab nearby wh=
o might have access to the software and find out if you might be allowed to=
 use it.<br>
<br></div><div class=3D"gmail_default" style=3D"font-family:arial,helvetica=
,sans-serif">cheers,<br></div><div class=3D"gmail_default" style=3D"font-fa=
mily:arial,helvetica,sans-serif">Raghu<br></div><div class=3D"gmail_extra">=
<br><br>
<div class=3D"gmail_quote">On Mon, Jan 20, 2014 at 9:37 AM, Muhammad Jawad =
jawadfs=3D=3D=3D<a href=3D"http://cemb.edu.pk">cemb.edu.pk</a> <span dir=3D=
"ltr">&lt;<a href=3D"mailto:owner-chemistry]![ccl.net" target=3D"_blank">owne=
r-chemistry]![ccl.net</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-=
left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Sent to CCL by: &quot;Muhammad =A0Jawad&quot; [jawadfs-$-<a href=3D"http://=
cemb.edu.pk" target=3D"_blank">cemb.edu.pk</a>]<br>
Hi,<br>
<br>
Can anybody send me ADMET Predictor software. I have to use it for study. I=
 will be very thankful.<br>
<a href=3D"http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&=
amp;grpID=3D1&amp;cID=3D11&amp;pID=3D13" target=3D"_blank">http://www.simul=
ations-plus.com/Products.aspx?ADMET%20Predictor&amp;grpID=3D1&amp;cID=3D11&=
amp;pID=3D13</a><br>

<br>
Regards<br>
Muhammad Jawad<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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<br>
</blockquote></div><br></div></div>

--047d7bdc05e866b3b804f06cb155--


From owner-chemistry@ccl.net Mon Jan 20 16:21:00 2014
From: "Dr. Vitaly Chaban vvchaban ~~ gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: AMDET Predictor Software Request
Message-Id: <-49579-140120155816-8377-z7b/RexoTWBFb46hJmAFYw|,|server.ccl.net>
X-Original-From: "Dr. Vitaly Chaban" <vvchaban,+,gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 20 Jan 2014 21:57:30 +0100
MIME-Version: 1.0


Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban ~ gmail.com]
I guess you should yourself pay the fine to the distributor, since you
were not allowed to share this stuff.



Dr. Vitaly V. Chaban


On Mon, Jan 20, 2014 at 8:09 PM, Kim CK kckyung()inha.ac.kr
<owner-chemistry/a\ccl.net> wrote:
> Hello,
>
> This may not be the answer but is related to the use of commercial
> softwares.
>
> One former member in my group took a copy of the commercially licensed
> program and try to publish (or already published) the result in the paper.
> What should I do in this case ?
>
> Regards,
>
> Chan
>
> ________________________________
> From: owner-chemistry/a\ccl.net
> To: kckyung/a\inha.ac.kr
> Subject: CCL: AMDET Predictor Software Request
> Date: Mon, 20 Jan 2014 12:13:17 -0500
>
> Muhammed,
>
> The CCL is associated with a private company, "Computational Chemistry List,
> Ltd", located in the United States.  Also, Simulations Plus, Inc. is United
> States based company.
>
> In the US, there are laws which prohibit people from breaking the End User
> License Agreement Agreement. As such, it would be illegal for anyone to give
> you a licensed copy of ADMET.
>
> Regards,
>
> Billy Wayne McCann, Ph.D.
> Google+
> IRC
> PGP Key
> "I love those best who make the impossible their quest." ~ Faust (Goethe)
> [00(01|10)11]
>
>
>
> On Mon, Jan 20, 2014 at 8:55 AM, Jim Kress ccl_nospam]=[kressworks.com
> <owner-chemistry~!~ccl.net> wrote:
>
>
> Sent to CCL by: "Jim Kress" [ccl_nospam#,#kressworks.com]
> No.  You are supposed to PURCHASE a license.  It is not "freeware" or
> "shareware".
>
> Jim
>
> -----Original Message-----
>> From: owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com]|[ccl.net] On Behalf Of
> Muhammad Jawad jawadfs===cemb.edu.pk
> Sent: Monday, January 20, 2014 3:38 AM
> To: Kress, Jim
> Subject: CCL: AMDET Predictor Software Request
>
>
> Sent to CCL by: "Muhammad  Jawad" [jawadfs-$-cemb.edu.pk] Hi,
>
> Can anybody send me ADMET Predictor software. I have to use it for study. I
> will be very thankful.
> http://www.simulations-plus.com/Products.aspx?ADMET%20Predictor&grpID=1&cID=
> 11&pID=13
>
> Regards
> Muhammad
> Jawadhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt<br
>
>
> E-mail to subscribers: CHEMISTRY~!~ccl.net or use:>
> E-mail to administrators: CHEMISTRY-REQUEST~!~ccl.net or use> <br>
>
>