From chemistry-request@server.ccl.net Tue Apr 16 07:39:33 2002 Received: from web12801.mail.yahoo.com ([216.136.174.36]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g3GBdXj23612 for ; Tue, 16 Apr 2002 07:39:33 -0400 Message-ID: <20020416113923.95398.qmail@web12801.mail.yahoo.com> Received: from [203.87.132.164] by web12801.mail.yahoo.com via HTTP; Tue, 16 Apr 2002 04:39:23 PDT Date: Tue, 16 Apr 2002 04:39:23 -0700 (PDT) From: amor san juan Subject: mol2topdbq.awk missing: AutoDock3 To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii To all AutoDockers version 3 users, I recompiled AutoDock3 under Linux REdHAt7. THe mol2topdbq program contains script that calls mol2topdbq.awk. Checking the share & bin directories mol2topdbq.awk is not present. One option, I think is perhaps due to a corrupted file upon my ftp transfer.My dist_3.0.tar.gz size is 12726376 bytes. Would pl anyone check if the size i get is same as anyone who works in AutoDock3. Another option, is maybe it is just around & i cant just find it. I use command "whereis" mol2topdbq.awk anywhere but is still missing. Believing that somebody out there will give me time in diagnosing this problem & give possible solutions. Working each day with enthusiasm, Amor San Juan __________________________________________________ Do You Yahoo!? Yahoo! Tax Center - online filing with TurboTax http://taxes.yahoo.com/ From chemistry-request@server.ccl.net Tue Apr 16 12:48:44 2002 Received: from web13607.mail.yahoo.com ([216.136.175.118]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g3GGmhj29714 for ; Tue, 16 Apr 2002 12:48:43 -0400 Message-ID: <20020416164832.65561.qmail@web13607.mail.yahoo.com> Received: from [128.146.80.227] by web13607.mail.yahoo.com via HTTP; Tue, 16 Apr 2002 09:48:32 PDT Date: Tue, 16 Apr 2002 09:48:32 -0700 (PDT) From: Praveen Bahadduri Subject: Autodock3 To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1727542891-1018975712=:64761" --0-1727542891-1018975712=:64761 Content-Type: text/plain; charset=us-ascii Hi! Guys, When I carry out autodock, I get a bunch of straight lines with some dots if I am trying to I read the PDB file in sybyl window. I tried the docking several of times with varying parameters, but got the same results. Anyone know solution this problem? Praveen bahadduri.1@osu.edu --------------------------------- Do You Yahoo!? Yahoo! Tax Center - online filing with TurboTax --0-1727542891-1018975712=:64761 Content-Type: text/html; charset=us-ascii

Hi! Guys,

When I carry out autodock, I get a bunch of straight lines with some dots if I am trying to I read the PDB file in sybyl window. I tried the docking several of times with varying parameters, but got the same results.

Anyone know solution this problem?

Praveen



bahadduri.1@osu.edu


Do You Yahoo!?
Yahoo! Tax Center - online filing with TurboTax --0-1727542891-1018975712=:64761-- From chemistry-request@server.ccl.net Tue Apr 16 11:59:06 2002 Received: from ams1.ulsop.ac.uk ([193.60.221.40]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3GFx6j28579 for ; Tue, 16 Apr 2002 11:59:06 -0400 Received: from [194.66.95.78] by ams1.ams1.ulsop.ac.uk (NTMail 7.00.0018/NU8488.01.32cc2046) with ESMTP id nygfcaaa for CHEMISTRY@ccl.net; Tue, 16 Apr 2002 16:55:18 +0100 Message-ID: <009301c1e55f$a0109660$4e5f42c2@chempc25> From: "Mire Zloh" To: Subject: Condor and computational chemistry software Date: Tue, 16 Apr 2002 16:58:59 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0090_01C1E568.00972730" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0090_01C1E568.00972730 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear netters, I would be grateful if you could share your experience in using Condor = and comp. chem. software (namely parallel Gamess and NAMD). Thank you very much in advance. Mire Zloh School of Pharmacy London ------=_NextPart_000_0090_01C1E568.00972730 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear netters,
 
I would be grateful if you could share = your=20 experience in using Condor and comp. chem. software (namely parallel = Gamess and=20 NAMD).
 
Thank you very much in = advance.
 
Mire Zloh
School of Pharmacy
London
------=_NextPart_000_0090_01C1E568.00972730-- From chemistry-request@server.ccl.net Wed Apr 17 02:52:02 2002 Received: from jivdhan.unipune.ernet.in ([196.1.114.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3H6q0j09611 for ; Wed, 17 Apr 2002 02:52:01 -0400 Received: from unipune.unipune.ernet.in (unipune.unipune.ernet.in [196.1.114.75]) by jivdhan.unipune.ernet.in (8.11.6/8.11.6) with ESMTP id g3H6pm405201 for ; Wed, 17 Apr 2002 12:21:48 +0530 Received: from localhost (gadre@localhost) by unipune.unipune.ernet.in (8.9.3/8.8.7) with ESMTP id MAA03470 for ; Wed, 17 Apr 2002 12:21:47 +0530 Date: Wed, 17 Apr 2002 12:21:47 +0530 (IST) From: "Prof. S. R. Gadre (Faculty@Chemistry)" To: CHEMISTRY@server.ccl.net Subject: CCL:Ab initio Molecular properties with linear scaling methods Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues : I had sent the following mail and received some replies. I would like to clarify that by "large" system. I mean one having at least 1000 atoms. Thanks.........Shridhar GAdre .........original message......................... Dear Colleagues : Linear scaling methods have become very popular for ab initio level treatment of large molecules. We have been working with molecular properties (such an electron density, electrostatic potential and field, dipole moment etc.)obtained by these methods at ab initio level of theory with a good basis-set (6-31++G(d,p) and higher). I could not get too many such references in the literature for large molecules and will appreciate receiving these! Thanks ................Shridhar Gadre -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue Apr 16 08:34:20 2002 Received: from orionl0.ccf.auth.gr ([155.207.2.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3GCYJj24421 for ; Tue, 16 Apr 2002 08:34:19 -0400 Received: from chem011 (chem011.chem.auth.gr [155.207.64.94]) by orionl0.ccf.auth.gr (8.11.6/8.11.4/8.11.4) with SMTP id g3GCY4T29688 for ; Tue, 16 Apr 2002 15:34:04 +0300 (EET DST) Organization: Message-ID: <003e01c1e542$f626e170$5e40cf9b@chem.auth.gr> From: "temper" To: Subject: MP2_NMR Date: Tue, 16 Apr 2002 15:33:49 +0300 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_003B_01C1E55C.1B258440" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 X-Virus-Scanned: by mail.auth.gr, virus data file v4196 created Apr 10 2002 This is a multi-part message in MIME format. ------=_NextPart_000_003B_01C1E55C.1B258440 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable I've been trying to do a NMR computation using MP2/6-311++(2d,p) (176 = basis functions )=20 with GAUSSIAN 98W A.11 but I can't. WHY?(I have an ATHLON 1.6+GHz with 512 MB memory and 30+ GB hard disk). The operating system is WINDOWS 2000. The input is shown below: %rwf=3Dc:\1\1,1900mb,c:\2\2,1900mb,c:\3\3,1900mb %rwf=3Dc:\4\4,1900mb,c:\5\5,1900mb,c:\6\6,1900mb ---------------------------------------- #p mp2/6-311++(2d,p) maxdisk=3D12000mb nmr ---------------------------------------- The error from the output is shown below: (Enter C:\G98W\l906.exe) Not enough disk for semidirect, minimum=3D 14112128 Not enough memory for fully direct, minimum=3D 2479925. Not enough resources for E2 calculation. Error termination via Lnk1e in C:\G98W\l906.exe. Also, i defined memory but i had the same error. Can anyone give me an advice? Thanks in advance. ------=_NextPart_000_003B_01C1E55C.1B258440 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable
 I've=20 been trying to do a  NMR computation using = MP2/6-311++(2d,p)=20 (176 basis functions )=20
 with = GAUSSIAN 98W=20 A.11 but I can't.
WHY?(I have = an ATHLON=20 1.6+GHz with 512 MB memory and 30+ GB hard disk).
The = operating system is=20 WINDOWS 2000.
 
The input is shown = below:
 
%rwf=3Dc:\1\1,1900mb,c:\2\2,1900mb,c:\3\3,1900mb

%rwf=3Dc:\4\4,1900mb,c:\5\5,1900mb,c:\6\6,1900mb

----------------------------------------

#p mp2/6-311++(2d,p) maxdisk=3D12000mb nmr

----------------------------------------

The error from the output is = shown=20 below:

(Enter C:\G98W\l906.exe)

Not enough disk for semidirect, minimum=3D 14112128

Not enough memory for fully direct, minimum=3D 2479925.

Not enough resources for E2 calculation.

Error termination via Lnk1e in C:\G98W\l906.exe.

Also, i defined memory but i = had the same=20 error.

Can anyone give me an advice? = Thanks in=20 advance.

<= /HTML> ------=_NextPart_000_003B_01C1E55C.1B258440-- From chemistry-request@server.ccl.net Tue Apr 16 18:31:25 2002 Received: from mtiwmhc23.worldnet.att.net ([204.127.131.48]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3GMVPj03859 for ; Tue, 16 Apr 2002 18:31:25 -0400 Received: from dopetec ([138.23.156.82]) by mtiwmhc23.worldnet.att.net (InterMail vM.4.01.03.27 201-229-121-127-20010626) with ESMTP id <20020416223114.FDFN28437.mtiwmhc23.worldnet.att.net@dopetec> for ; Tue, 16 Apr 2002 22:31:14 +0000 Message-ID: <004901c1e595$bc5724c0$529c178a@dopetec> From: "Donald Keidel" To: Subject: hydrogen bond, van der Waals, covalent bond distance variations Date: Tue, 16 Apr 2002 15:26:19 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0046_01C1E55B.0E975D30" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0046_01C1E55B.0E975D30 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello all, I am writing to find if there is anyone out there that has come across a = paper or book that reports standard deviations of hydrogen, covalent, = and van der Waals bond distances. I am writing a program that will = determining these distances and I want to write into this program the = deviations. Thank you in advance to anyone who can help. Have a great = day. Don --------------------------------------------------- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dkeidel397@att.net webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm ------=_NextPart_000_0046_01C1E55B.0E975D30 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hello all,
 
I am writing to find if there is anyone = out there=20 that has come across a paper or book that reports standard deviations of = hydrogen, covalent, and van der Waals bond distances.  I am writing = a=20 program that will determining these distances and I want to write = into this=20 program the deviations.  Thank you in advance to anyone who can = help. =20 Have a great day.
 
Don
 
---------------------------------------------------
Donald = J.=20 Keidel
University of California, Riverside
Department of = Biochemistry and=20 Molecular Biology
Riverside, CA 92521
phone:  (909)=20 787-5493
fax:  (909) 787-4434
dkeidel397@att.net
webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm<= BR>
------=_NextPart_000_0046_01C1E55B.0E975D30-- From chemistry-request@server.ccl.net Tue Apr 16 14:00:19 2002 Received: from gate-sl1.mdli.com ([208.200.221.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3GI0Ej31071 for ; Tue, 16 Apr 2002 14:00:14 -0400 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id LAA29303 for ; Tue, 16 Apr 2002 11:00:08 -0700 (PDT) Received: from puffin.mdli.com(172.16.1.12) by gate-sl1 via smap (V2.1) id xma029300; Tue, 16 Apr 02 11:00:04 -0700 Received: from exch-sl02.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id LAA14996; Tue, 16 Apr 2002 11:00:03 -0700 (PDT) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id <2XJXBS0C>; Tue, 16 Apr 2002 11:00:03 -0700 Message-ID: From: Terry Wright To: "'chemistry@www.ccl.net'" Subject: Call for speakers at ACS National meeting in Boston, Aug 18-22 Date: Tue, 16 Apr 2002 11:00:03 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" All those interested are cordially invited to submit abstracts for this symposium. National ACS Meeting: Boston August 18-22, 2002 Informatics Challenges for Start-Up Companies Division of Chemical Information This symposium is intended for discussion of the unique informatics challenges facing start-up companies. Talks for this symposium may deal on any aspect of cheminformatics, bioinorganics, or management of other scientific information. This includes such topics as. 1) Managing information with limited resources (money and support staff) 2) Commercial versus customized information management systems for your workplace. 3) Making applications from different sources work together. 4) How to efficiently share information across different groups or departments 5) Integrating information with partners or other collaborators. 6) Standardizing hardware/software for increased efficiency. 7) Registration systems for internal databases Talks may focus on either solutions for these issues, or discussion of the problems that still confront organizations in informatics handling. Speakers are not limited to those working at start-ups. Anyone with knowledge in this area is welcome to submit an abstract. Talks will be 25 minutes, with 5 minutes for discussion/questions. Until April 19, abstracts may be entered electronically, via the OASYS system on the ACS web site (www.oasys.acs.org), then select Division of Chemicals Information and the title of this symposium). After that date or, if you have problems, please send abstracts directly to me (terryw@mdli.com). Thanks for your interest. Terry Wright MDL Information Systems From chemistry-request@server.ccl.net Wed Apr 17 09:01:02 2002 Received: from igor.urz.unibas.ch ([131.152.1.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3HD12j17435 for ; Wed, 17 Apr 2002 09:01:02 -0400 Received: from proinformatix.com (yutang.pz.unibas.ch [131.152.84.72]) by igor.urz.unibas.ch (PMDF V6.1-1 #40761) with ESMTP id <0GUP00CM7QTKAE@igor.urz.unibas.ch> for chemistry@ccl.net; Wed, 17 Apr 2002 15:00:56 +0200 (MET DST) Date: Wed, 17 Apr 2002 15:01:13 +0200 From: Sergio Manzetti Subject: Non-covalent interaction distances To: CCL Reply-to: sergio@proinformatix.com Message-id: <3CBD7219.8090907@proinformatix.com> MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en-us User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:0.9.4) Gecko/20011128 Netscape6/6.2.1 Dear CCLers, I am interested in finding a good review on non-covalent interaction distances for proteins. Bohaceck and McMartin provided a good review, but I wanted some more reference on the subject. Thanks in advance Sergio From chemistry-request@server.ccl.net Wed Apr 17 10:08:06 2002 Received: from BODKIN.NUIGALWAY.IE ([140.203.7.16]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3HE86j19187 for ; Wed, 17 Apr 2002 10:08:06 -0400 Received: from TELKEN.nuigalway.ie by bodkin.nuigalway.ie (PMDF V5.2-33 #45111) with ESMTP id <01KGO80HGXWW000800@bodkin.nuigalway.ie> for chemistry@ccl.net; Wed, 17 Apr 2002 13:55:54 BST Date: Wed, 17 Apr 2002 14:00:54 +0100 From: John Simmie Subject: CHELPG charges for iron compounds X-Sender: 0001877s@bodkin.nuigalway.ie To: chemistry@ccl.net Message-id: <5.1.0.14.0.20020417135720.00ae05e0@bodkin.nuigalway.ie> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.1 Content-type: multipart/alternative; boundary="=====================_186419015==_.ALT" --=====================_186419015==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed The problem arises when doing a Gaussian 98 run on an iron complex using the keyword POP=CHELPG to calculate atomic charges ... an error message issues saying that "GetVDW: no radius for atom 1 atomic number 26" Where does one find/ insert the missing Breneman radius? Dr. John M. Simmie::Chemistry Department National University of Ireland, Galway::Ireland --=====================_186419015==_.ALT Content-Type: text/html; charset="us-ascii" The problem arises when doing a Gaussian 98 run on an iron complex
using the keyword POP=CHELPG to calculate atomic charges ...
an error message issues saying that "GetVDW: no radius for atom 1 atomic number 26"

Where does one find/ insert the missing Breneman radius?

     Dr. John M. Simmie::Chemistry Department
 National University of Ireland, Galway::Ireland
--=====================_186419015==_.ALT-- From chemistry-request@server.ccl.net Wed Apr 17 10:08:36 2002 Received: from mh1-cam.cam.accelrys.com ([192.190.183.253]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3HE8Zj19208 for ; Wed, 17 Apr 2002 10:08:35 -0400 Received: from camdmail01.cam.accelrys.com ([172.27.160.90]) by mh1-cam.cam.accelrys.com with esmtp (Exim 3.12 #1 (Debian)) id 16xq6d-0001IC-02 for ; Wed, 17 Apr 2002 15:08:20 +0100 To: "chemistry@ccl.net" Subject: Accelrys Life Science Training in New Jersey MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.9a January 7, 2002 Message-ID: From: tluu@accelrys.com Date: Wed, 17 Apr 2002 15:08:15 +0100 X-MIMETrack: Serialize by Router on camdmail01/Server/Accelrys(Release 5.0.9 |November 16, 2001) at 04/17/2002 02:08:19 PM, Serialize complete at 04/17/2002 02:08:19 PM Content-Type: multipart/alternative; boundary="=_alternative 004DA8DC80256B9E_=" This is a multipart message in MIME format. --=_alternative 004DA8DC80256B9E_= Content-Type: text/plain; charset="us-ascii" Accelrys will be holding a pair of 2-day workshops at Rutgers University, New Brunswick, NJ. On June 4-5, the "Introduction to Cerius2 for Life Sciences" workshop will be offered. This course provides an overview of molecular modelling techniques for life sciences applications using Cerius2. The workshop will focus on basic skills for use of the interface and will explore various modules in the areas of rational-drug design, structure-based drug design, and combinatorial chemistry. Prior modelling experience is not assumed making this course a great place to learn molecular modelling with Cerius2. On June 6-7, the "Pharmacophore Generation with Catalyst" workshop will be presented. This workshop is intended to introduce customers to pharmacophore generation and to the Catalyst user interface. The workshop begins with the basics of the Catalyst interface and builds to simple pharmacophore generation, selection of training sets, and three-dimensional database searching. Methods used within Catalyst for automatic hypothesis generation and manual hypothesis construction will be discussed. Some optimisation of training sets and database searching will be covered as well. Attendees should possess knowledge of basic UNIX commands and have a basic understanding of QSAR theory. Fees for each 2-day course are $1200 commercial, $900 government, and $660 academic. However, register for both courses and receive a 10% discount for the second course. Registration is on-line at URL http://www.accelrys.com/training/lifesci/registration.php. Further detailed information about this and other Accelrys training workshops can be found at the Accelrys website (http://www.accelrys.com/training/lifesci/schedule.html). Please do not hesitate to contact us should you have any questions. Thank you very much. Tien Luu +44 1223 402 895 Judith Madeley +44 1132 033 714 --=_alternative 004DA8DC80256B9E_= Content-Type: text/html; charset="us-ascii"
Accelrys will be holding a pair of 2-day workshops at Rutgers University, New Brunswick, NJ.

On June 4-5, the "Introduction to Cerius2 for Life Sciences" workshop will be offered.  This course provides an overview of molecular modelling techniques for life sciences applications using Cerius2.  The workshop will focus on basic skills for use of the interface and will explore various modules in the areas of rational-drug design, structure-based drug design, and combinatorial chemistry.  Prior modelling experience is not assumed making this course a great place to learn molecular modelling with Cerius2.

On June 6-7, the "Pharmacophore Generation with Catalyst" workshop will be presented.  This workshop is intended to introduce customers to pharmacophore generation and to the Catalyst user interface.  The workshop begins with the basics of the Catalyst interface and builds to simple pharmacophore generation, selection of training sets, and three-dimensional database searching.  Methods used within Catalyst for automatic hypothesis generation and manual hypothesis construction will be discussed.  Some optimisation of training sets and database searching will be covered as well.  Attendees should possess knowledge of basic UNIX commands and have a basic understanding of QSAR theory.

Fees for each 2-day course are $1200 commercial, $900 government, and $660 academic.  However, register for both courses and receive a 10% discount  for the second course.

Registration is on-line at URL http://www.accelrys.com/training/lifesci/registration.php.  Further detailed information about this and other Accelrys training workshops can be found at the Accelrys website (http://www.accelrys.com/training/lifesci/schedule.html).  Please do not hesitate to contact us should you have any questions.


Thank you very much.

Tien Luu
+44 1223 402 895

Judith Madeley
+44 1132 033 714
 --=_alternative 004DA8DC80256B9E_=-- From chemistry-request@server.ccl.net Wed Apr 17 14:14:31 2002 Received: from gate-sl1.mdli.com ([208.200.221.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3HIETj24158 for ; Wed, 17 Apr 2002 14:14:30 -0400 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id LAA21198; Wed, 17 Apr 2002 11:14:21 -0700 (PDT) Received: from puffin.mdli.com(172.16.1.12) by gate-sl1 via smap (V2.1) id xma021196; Wed, 17 Apr 02 11:14:21 -0700 Received: from exch-sl01.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id LAA49595; Wed, 17 Apr 2002 11:14:19 -0700 (PDT) Received: by exch-sl01.mdli.com with Internet Mail Service (5.5.2653.19) id ; Wed, 17 Apr 2002 11:14:19 -0700 Message-ID: <5F3317FB9F0E0344AA20991D32C313B4893C35@exch-sl01.mdli.com> From: David Evans To: "'chemistry@www.ccl.net'" , "'mol-diversity@listserv.arizona.edu'" , "'isisforum-l@mdli.com'" , "'acsmedi@lists.wayne.edu'" Subject: Call for Papers at the Boston Fall ACS 2002 Date: Wed, 17 Apr 2002 11:14:16 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C1E63B.AF819A90" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C1E63B.AF819A90 Content-Type: text/plain; charset="iso-8859-1" Apologies for the cross posting. All those interested are cordially invited to submit abstracts for this symposium. National ACS Meeting: Boston August 18-22, 2002 Combinatorial Chemistry Informatics Symposium Division of Chemical Information The symposium will cover the following themes addressing complexity and integration aspects of combinatorial cheminformatics: * Library design * Managing the complete experiment workflow * Integration of combichem data flow * Integration of virtual and experimental data * Automation and its seamless integration * Data visualization and data mining * Role of statistics in combichem data mining Please contact Petr Kocis (petr.kocis@astrazeneca.com) or David Evans (davide@mdli.com ) for further information and help with submission of abstracts. Until April 19, abstracts may be entered electronically, via the OASYS system on the ACS web site (http://oasys.acs.org/oasys.htm ), then select Division of Chemical Information and the title of this symposium). After that date or, if you have problems, please send abstracts directly to Petr or myself. Thanks for your interest, David Evans Petr Kocis MDL AstraZeneca ------_=_NextPart_001_01C1E63B.AF819A90 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Call for Papers at the Boston Fall ACS 2002

Apologies for the = cross posting.



All those interested = are cordially invited to submit abstracts for this symposium.

National ACS = Meeting: Boston August 18-22, 2002

Combinatorial = Chemistry Informatics Symposium
Division of = Chemical Information

The symposium will = cover the following themes addressing complexity and integration = aspects of combinatorial cheminformatics:

    ·       = Library design
    ·       = Managing the complete = experiment workflow
    ·       = Integration of = combichem data flow
    ·       = Integration of virtual = and experimental data
    ·       = Automation and its = seamless integration
    ·       = Data visualization and = data mining
    ·       = Role of statistics in = combichem data mining

Please contact Petr = Kocis (petr.kocis@astrazeneca.com) or David Evans (davide@mdli.com) for further information and help with = submission of abstracts.

Until April 19, = abstracts may be entered electronically, via the OASYS system on the = ACS web site (http://oasys.acs.org/oasys.htm), then select Division of = Chemical Information and the title of this symposium). After that date = or, if you have problems, please send abstracts directly to Petr or = myself.

Thanks for your = interest,

David = Evans     =         Petr Kocis
MDL =             =         AstraZeneca



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