From chemistry-request@server.ccl.net Fri Sep 10 03:31:01 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA25038 for ; Fri, 10 Sep 1999 03:30:57 -0400 Received: from syntem.eerie.fr (syntem.site-eerie.ema.fr [146.19.248.2]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id DAA03777 for ; Fri, 10 Sep 1999 03:26:24 -0400 (EDT) Received: from syntem.eerie.fr (arginine.eerie.fr [146.19.248.6]) by syntem.eerie.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id JAA67870; Fri, 10 Sep 1999 09:25:25 +0200 (MDT) Message-ID: <37D8B289.851A9C14@syntem.eerie.fr> Date: Fri, 10 Sep 1999 09:26:02 +0200 From: Roger Lahana Reply-To: rlahana@syntem.eerie.fr Organization: Syntem X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: hugo.kubinyi@basf-ag.de, QSAR Society , CCL , ACSMEDI@cwis-20.wayne.edu Subject: Re: Drug-like inactive molecules References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Hugo, Thank you for your input in this debate. Hugo Kubinyi wrote: > from my point of view, the "most drug-like" inactive molecules should be the > molecules listed in the WDI or in similar drug collections. Absolutely. > There should be at > least one or several biological target/s for every member at which the > respective "drug" is inactive. Indeed. My only question was, and still is: where do you get this information on inactivity? > Another good source might be the literature. There are thousands of publications > where active, less active and even inactive analogs are listed with their > quantitative data. So what? Literature is our most widely used source of information, as everybody else. Some of the problems we have encountered are: - Heterogeneous biological measurements hence impossible to compare - different data from a paper to another on the very same compounds - irrelevant (or useless) assays in a number of cases - chemical series which are so restricted, so poorly diverse, that there's very few to extract from that (who is interested by another benzodiazepine study?) Again, my purpose is to make such inactivity information properly gathered and organised so as scientists don't undergo again and again the painful process of searching such data from so many sources and in so many heterogeneous forms. This is what databases are for. Now, if you know of such a product available today, I am happy to buy it. Kind regards, Roger **************************************************************** Dr Roger Lahana Synt:em Vice-President R&D Parc Scientifique G.Besse Computational Drug Discovery 30000 Nimes email: rlahana@syntem.eerie.fr France Tel: +33 (0)466 048 666 Fax: +33 (0)466 048 667 **************************************************************** http://www.syntem.com **************************************************************** From chemistry-request@server.ccl.net Sun Sep 12 13:12:10 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA08310 for ; Sun, 12 Sep 1999 13:12:04 -0400 Received: from rrzs2.rz.uni-regensburg.de (rrzs2.rz.uni-regensburg.de [132.199.1.2]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id NAA19135 for ; Sun, 12 Sep 1999 13:06:52 -0400 (EDT) Received: from rchs4.chemie.uni-regensburg.de (rchs4.chemie.uni-regensburg.de [132.199.48.4]) by rrzs2.rz.uni-regensburg.de (8.8.8/8.8.8) with SMTP id HAA22677; Sun, 12 Sep 1999 07:50:39 +0200 (MET DST) Sender: herbert.homeier@chemie.uni-regensburg.de Message-Id: <37DB4022.6E4B3EC4@na-net.ornl.gov> Date: Sun, 12 Sep 1999 07:54:42 +0200 From: "Herbert H. H. Homeier" Organization: =?iso-8859-1?Q?Universit=E4t?= Regensburg X-Mailer: Mozilla 4.61 [en] (X11; U; SunOS 5.5.1 sun4u) X-Accept-Language: en Mime-Version: 1.0 To: CHEMISTRY@ccl.net, molecular-dynamics-news@mailbase.ac.uk Subject: Re: 1999, 11: (*Internet*) Electronic Computational Chemistry Conference (ECCC6) Content-Type: multipart/alternative; boundary="------------3695E4AD468FA907D85DB0CD" --------------3695E4AD468FA907D85DB0CD Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, this is just a reminder that the deadline (September 26) for submitting abstracts is approaching. Also, I would like to encourage you to test the interface. Best regards Herbert Homeier > > We wish to announce the upcoming Sixth Electronic Computational > Chemistry Conference (ECCC6). This annual conference covers any and all > areas of computational chemistry, making use of the Internet as the > medium for conducting all phases of the conference. This conference > continues our efforts to explore the use of the internet as a means for > exchanging chemical information and promoting collaborative efforts > across the globe. Especially welcome for ECCC6 are contributions that > illustrate the use of the internet for teaching chemistry. > > As was true for the previous ECCCs, ECCC6 will be held exclusively > through the World-Wide Web. The conference homepage is > > http://www.chemie.uni-regensburg.de/ECCC6/ > > There will be a new interface to the conference > that already now can be tested via the conference homepage. > > The conference will take place November 1-30, 1999. We invite everyone > to participate in this conference. As before, there will be no > registration fees - the conference is open to all! > > Dates of Interest > > September 26, 1999 - Abstracts of Papers due > October 24, 1999 - Final Papers and Posters due > November 1, 1999 - Conference Begins > November 30, 1999 - Conference Ends > > For more information and instructions, see the conference homepage: > > http://www.chemie.uni-regensburg.de/ECCC6/ > > Please accept my apologies if you receive multiple copies of the > announcement - we are trying to attract as wide an audience as possible > and therefore are sending this message to a number of lists. > > Thanks, > > Herbert Homeier > On behalf of the ECCC6 Scientific Organizing Committee > > > -- Priv.-Doz. Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg, D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX: +49-941-943 4719 email: herbert.homeier@na-net.ornl.gov WWW: http://www.chemie.uni-regensburg.de/~hoh05008 PGP public key: http://www.chemie.uni-regensburg.de/~hoh05008/pubring.pgp --------------3695E4AD468FA907D85DB0CD Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues,

this is just a reminder that the deadline (September 26)
for submitting abstracts is approaching. Also, I would like
to encourage you to test the interface.

Best regards

Herbert Homeier

>
> We wish to announce the upcoming Sixth Electronic Computational
> Chemistry Conference (ECCC6). This annual conference covers any and all
> areas of computational chemistry, making use of the Internet as the
> medium for conducting all phases of the conference. This conference
> continues our efforts to explore the use of the internet as a means for
> exchanging chemical information and promoting collaborative efforts
> across the globe. Especially welcome for ECCC6 are contributions that
> illustrate the use of the internet for teaching chemistry.
>
> As was true for the previous ECCCs, ECCC6 will be held exclusively
> through the World-Wide Web. The conference homepage is
>
>      http://www.chemie.uni-regensburg.de/ECCC6/
>
> There will be a new interface to the conference
> that already now can be tested via the conference homepage.
>
> The conference will take place November 1-30, 1999. We invite everyone
> to participate in this conference. As before, there will be no
> registration fees - the conference is open to all!
>
> Dates of Interest
>
>      September 26, 1999 - Abstracts of Papers due
>      October 24, 1999 - Final Papers and Posters due
>      November 1, 1999 - Conference Begins
>      November 30, 1999 - Conference Ends
>
> For more information and instructions, see the conference homepage:
>
>      http://www.chemie.uni-regensburg.de/ECCC6/
>
> Please accept my apologies if you receive multiple copies of the
> announcement - we are trying to attract as wide an audience as possible
> and therefore are sending this message to a number of lists.
>
> Thanks,
>
> Herbert Homeier
> On behalf of the ECCC6 Scientific Organizing Committee
>
>
>
 
 
  

-- 
Priv.-Doz. Dr. Herbert H. H. Homeier
Institut fuer Physikalische und Theoretische Chemie
Universitaet Regensburg, D-93040 Regensburg, Germany
Phone: +49-941-943 4720  FAX: +49-941-943 4719
email: herbert.homeier@na-net.ornl.gov 
WWW: http://www.chemie.uni-regensburg.de/~hoh05008
PGP public key: http://www.chemie.uni-regensburg.de/~hoh05008/pubring.pgp
  --------------3695E4AD468FA907D85DB0CD--