From vkitzing@silia.mpimf-heidelberg.mpg.de Thu Apr 16 09:24:58 1998 Received: from otto.mpimf-heidelberg.mpg.de for vkitzing@silia.mpimf-heidelberg.mpg.de by www.ccl.net (8.8.3/950822.1) id JAA07347; Thu, 16 Apr 1998 09:06:54 -0400 (EDT) Received: from [149.217.50.47] (mac20.mpimf-heidelberg.mpg.de) by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA04776; Thu, 16 Apr 98 15:06:06 +0200 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Apr 1998 15:00:13 +0200 To: citra@syrres.com (mario citra), chemistry@www.ccl.net From: vkitzing@silia.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Subject: Re: CCL:Radius of hydrated ions At 9:02 Uhr 15.04.1998, mario citra wrote: >Can anyone point me to some general information on how to estimate the >radius of hydrated ions? Try: ER Nightingale Jr. (1959). "Phenomenological Theory of Ion Solvation. Effective Radii of Hydrated Ions." Journal of Physical Chemistry 63(9) 1381-1387. ====================================================================== Eberhard von Kitzing Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29 D 69115 Heidelberg Germanny email: vkitzing@silia.mpimf-heidelberg.mpg.de WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/ From ccl@www.ccl.net Tue Apr 14 15:24:35 1998 Received: from ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA24525; Tue, 14 Apr 1998 15:18:54 -0400 (EDT) Received: from elinet1.dowagro.com (elinet1.dowagro.com [204.240.140.6]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id PAA13127 for ; Tue, 14 Apr 1998 15:18:52 -0400 (EDT) Received: by elinet1.dowagro.com id AA03002 (InterLock SMTP Gateway 3.0 for chemistry@ccl.net); Tue, 14 Apr 1998 14:18:48 -0500 Received: by elinet1.dowagro.com (Internal Mail Agent-1); Tue, 14 Apr 1998 14:18:48 -0500 Message-Id: From: "Durst, Gregory L." To: "'chemistry@ccl.net'" Subject: Neural network software for PC Date: Tue, 14 Apr 1998 14:19:33 -0500 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello CCL, I have been looking into the use of neural networks for QSAR problems and have found a useful shareware program for Windows 95 machines (WinNN32) that the CCL community might be interested in. I uploaded WinNN32 to the CCL archive and you may download it from: ftp://www.ccl.net/pub/chemistry/software/MS-WIN95-NT/Neural-Networks or the authors page: http://www.geocities.com/SiliconValley/Lab/9052/winnn.html (there are a couple links to chemistry applications of WinNN on this page) WinNN32 uses a feed-forward, back propagation algorithm that has been commonly used for "regression" type problems where you want to predict a response from input parameters. I have been learning about NNs and have found the program easy to use and quick. Check it out if you are interested. ... a selected few QSAR/NN references with datasets if you're getting started, there are lots more of course ... T. Aoyama, Y. Suzuki, H. Ichikawa, 'J. Med. Chem.', v33, (1990), 2583-2590. T.A. Andrea and H. Kalayeh, 'J. Med. Chem.', v34, (1991), 2824-2836. D.J. Livingstone and D.W. Salt, 'Biochem. Med. Let.', v2, (1992), 213-218. S.-S. So and W.G. Richards, 'J. Med. Chem.', v35, (1992), 3201-3207. J.H. Wikel and E.R. Dow, 'Biochem. Med. Let.', v3, (1993), 645-651. -NN books- J. Zupan and J. Gasteiger, "Neural networks for Chemists: An Introduction", VCH, Weinheim, 1993. J. DeVillers, "Neural Networks in QSAR and Drug Design", Academic Press, 1996, NY The usual disclaimer: I am only pointing out the availability of the WinNN program, all risks of using WinNN and it's results are your own. Regards, Greg Durst +---------------------------------------------------------------------+ | Gregory L. Durst Computational Chemistry | | phone: 317/337-3413 Dow AgroSciences | | email: gdurst@dowagro.com 9330 Zionsville Rd. 306/D2 | | Indianapolis, IN 46268 USA | +---------------------------------------------------------------------+ From heather@tripos.com Tue Apr 14 17:24:36 1998 Received: from gatekeeper.tripos.com for heather@tripos.com by www.ccl.net (8.8.3/950822.1) id QAA25119; Tue, 14 Apr 1998 16:42:15 -0400 (EDT) Received: (from uucp@localhost) by gatekeeper.tripos.com (SMI-8.6/8.6.12) id PAA02667 for <@firewall.tripos.com:chemistry@www.ccl.net>; Tue, 14 Apr 1998 15:40:38 -0500 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (4.0a) id xma002656; Tue, 14 Apr 98 15:39:57 -0500 Received: from tripos.com by elara via ESMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) for id PAA25324; Tue, 14 Apr 1998 15:40:32 -0500 Message-ID: <3533C750.D7DF08CC@tripos.com> Date: Tue, 14 Apr 1998 15:30:08 -0500 From: Heather Hunter Reply-To: heather@tripos.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: 1998 Tripos User Meeting Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I would like to take this opportunity to present this year's agenda for the 1998 Tripos User Meeting. AGENDA 1998 North American Tripos User Group Meeting Somerset Marriott Hotel Somerset, New Jersey May 18 & 19, 1998 Monday, May 18 7:30 - 8:30 Continental Breakfast 7:30 - 1:00 Registration 7:30 - 3:30 Poster Set Up 8:30 - 8:45 Welcome Dr. Bill Harte, Bristol-Myers Squibb 8:45 - 9:30 Tripos Strategic Focus Dr. John McAlister, Tripos Inc. 9:30 - 10:15 Tripos Integrated Drug Discovery System Scott Hutton, Tripos Inc. 10:15 - 10:30 Break 10:30 - 11:15 Opening Speaker New Approaches To The Prediction of Protein Structure And Function From Sequence Dr. Jeff Skolnick, Scripps 11:15 - 12:00 Receptor-Relevant Chemistry Subspaces And Other Recent Advances Dr. Bob Pearlman, University of Texas 12:00 - 1:00 Lunch 1:00 - 1:45 The Connectivity Between Biopolymer, Disco & Unity Dr. Anna Toy Palmer, Cytomed Inc 1:45 - 2:30 The Use of Protein Surfaces As Design Templates Dr. Brad Jameson, Allegheny University 2:30 - 3:15 The Docking, Design and Analysis of Combinatorial Libraries Dr. Yax Sun, Bristol-Myers Squibb 3:15 - 3:30 Break 3:30 - 4:15 Molcann-Z Indices in the Service of QSAR Dr. Lowell Hall, Eastern Nazarene College 4:15 - 5:00 Variable Selection in QSAR Dr. Chris Waller, OSI Pharmaceuticals 5:00 - 6:00 User Group Closed Session 6:00 - 6:30 Cocktails & Poster Session 6:30 Dinner - A Carnival in Venice Tuesday, May 19th 7:30 - 8:30 Breakfast - A Special Thank You From SYBYL John Begemann, Kevin Koboldt, Tripos Inc. 8:30 - 9:15 Conformational Studies on Protonated Polyamines Dr. Phil Bowen, University of Georgia 9:15 - 10:00 Application And Development Of Semi-Empirical Methodology For Chemical Research Dr. Andy Holder, Semichem 10:00 - 10:15 Break 10:15 - 11:00 QSAR of Some P450, Lyase Inhibitors & Reconciliation With A Receptor Model Dr. Roy Vaz, Hoechst Marion Roussel 11:00 - 11: 45 3-D QSAR Models of Benzodiazepine Site Partial Agonists of the GABAA Receptor Dr. Dave Demeter, R. W. Johnson 11:45 - 1:00 Lunch 1:00 - 1:30 Response to User Group Closed Session Scott Hutton, Tripos Inc. 1:30 - 2:30 Breakout Sessions Web Technologies Chair - Dr. Stanley Krystek, Bristol-Myers Squibb Tripos Host - Bill Langton Or Virtual Screening Via Database Docking Chair - Dr. Debbie Loughney, R.W. Johnson Tripos Host - Dr. Trevor Heritage 2:30 - 3:15 Scientific Session 3:15 - 3:45 Closing Remarks, Open Issues Dr. Bill Harte, Bristol-Myers Squibb Information regarding registration is available on our Web site www.tripos.com or please do not hesitate to contact me directly. We look forward to see you there! Heather Heather Hunter Product Marketing Specialist Tripos Inc. 1699 South Hanley Road, St. Louis. MO 63144 (314) 647-1099 Phone (314) 647-9241 Fax heather@tripos.com From cato@chemdesign-ca.com Tue Apr 14 19:24:36 1998 Received: from connectnet3.connectnet.com for cato@chemdesign-ca.com by www.ccl.net (8.8.3/950822.1) id TAA26015; Tue, 14 Apr 1998 19:00:39 -0400 (EDT) Received: from steve ([205.230.22.131]) by connectnet3.connectnet.com (8.8.8/norelay-usepop4auth) with SMTP id QAA13576 for ; Tue, 14 Apr 1998 16:02:05 -0700 (PDT) Message-Id: <3.0.5.32.19980414160816.009d5e60@earthlink.net> X-Sender: stevecato@earthlink.net X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Tue, 14 Apr 1998 16:08:16 -0700 To: chemistry@www.ccl.net From: Steve Cato Subject: Seminars from Chemical Design Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Chemical Design invites industrial scientists and managers, and academic principal investigators to attend one of a series of Seminars to be presented in early May. These morning seminars will inform attendees about Chemical Design's software range, including tools for Combinatorial Chemistry (all new, easy-to-use version), Diversity Analysis, Design in Receptor and our new Discovery Services (for outsourcing your drug discovery and chemical information needs). Attendance is free, but you must register in advance. Currently seminars are planned for: May 7:San Diego, CA May 8:San Francisco Bay, CA May 11:Princeton, NJ May 12:Boston, MA May 13:Research Triangle Park, NC Please visit our new website at http://www.chemdesign.com to get more information on these topics, or to sign up for the seminars. Thanks Dr Steve Cato: VP/CSO Chemical Design (info@chemdesign-ca.com) West Coast (619) 678-8892 East Coast (201) 529-3323 From seabra@NPD.UFPE.BR Thu Apr 16 15:25:03 1998 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id PAA11347; Thu, 16 Apr 1998 15:08:21 -0400 (EDT) Received: from danon ([150.161.5.125]) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01IVXYO00RHC0008S6@NPD.UFPE.BR> for chemistry@www.ccl.net; Thu, 16 Apr 1998 16:10:57 GMT-3 Date: Thu, 16 Apr 1998 16:18:05 -0300 From: Gustavo de Miranda Seabra Subject: Re: CCL:Basis set Limitations on GAMESS? To: chemistry@www.ccl.net Reply-to: Gustavo de Miranda Seabra Message-id: <002701bd696c$62a050e0$7d05a196@danon.dqf.ufpe.br> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Dear All, I would like to apologize for my mistake. As have been suggested, it was really a typing error and I have just found it. Thanks to all that have responded. ---------------------------------------------------------------------------- --------------- Gustavo de Miranda Seabra MSc Student in Chemistry seabra@npd.ufpe.br Federal University of Pernambuco Brazil ---------------------------------------------------------------------------- --------------- From mariusz@qc.chem.ualberta.ca Thu Apr 16 16:25:06 1998 Received: from quartz.ucs.ualberta.ca for mariusz@qc.chem.ualberta.ca by www.ccl.net (8.8.3/950822.1) id PAA11652; Thu, 16 Apr 1998 15:56:19 -0400 (EDT) Received: from qc.chem.ualberta.ca (qc.chem.ualberta.ca [129.128.2.12]) by quartz.ucs.ualberta.ca (8.8.8/8.8.8) with ESMTP id NAA20118 for ; Thu, 16 Apr 1998 13:56:17 -0600 Received: (from mariusz@localhost) by qc.chem.ualberta.ca (8.6.12/8.6.10) id NAA12359 for CHEMISTRY@www.ccl.net; Thu, 16 Apr 1998 13:54:55 -0600 Date: Thu, 16 Apr 1998 13:54:55 -0600 From: Mariusz Klobukowski Message-Id: <199804161954.NAA12359@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: HPCS'98 conference in Edmonton - May 20-22 X-Sun-Charset: US-ASCII HPCS'98, the annual Canadian conference on High Performance Computing Systems and Applications, is being held in Edmonton on May 20-22. This conference will showcase the latest in high performance computing technology, bringing together those that develop the technology together with those that use it. Full conference registration includes: * five excellent keynote speakers * invited papers in application areas of biology, chemistry and physics * refereed papers * poster session * conference proceedings (published by Kluwer) * vendor exhibits * banquet at the Provincial Museum * three lunches * wine and cheese We are still looking for people to contribute to the poster session (deadline is April 17 -- see the web page). Consider sending your students to the conference to showcase their work at the poster session. The deadline for early registration is April 20. For more information.... http://www.cs.ualberta.ca/~hpcs98