From owner-chemistry@ccl.net Mon Jun 3 10:09 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA03346; Mon, 3 Jun 1996 10:09:45 -0400 (EDT) Received: from focus for amt@ftn.net by bedrock.ccl.net (8.7.5/950822.1) id KAA13936; Mon, 3 Jun 1996 10:09:45 -0400 (EDT) Received: from 172.27.99.1 by focus with smtp (Smail3.1.28.1 #7) id m0uQaL8-001NLXC; Mon, 3 Jun 96 10:10 EDT Message-Id: Date: Mon, 3 Jun 96 10:10 EDT X-Sender: amt@172.27.99.1 (Unverified) X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 To: chemistry@ccl.net From: amt@ftn.net (Adi Treasurywala) Subject: Compu Chem Club in Toronto? Content-Type: text/plain; charset="us-ascii" Content-Length: 812 Status: RO Folks, I am writing to ask if anyone knows of a regularly convened meeting of computational chemists/biologists in the Toronto CANADA area. I have some experience with these gatherings having particcipated in the founding of the ones at Albany NY. and Philadelphia PA. If one exists already I would like to participate. If one does not yet exist I would be willing to help start one. Please let me know directly if you know of one or if you are interested in participating in founding one. Thanks a million in advance for your help. Adi. ******************************** All views expressed here are only my own. Adi M Treasurywala Allelix Biopharma., 6850 Goreway Drive, Mississauga, Ontario. CANADA L4V 1V7. (905)677-0831 FAX (905)677-5344 ******************************** From goddette@xhost1.tripos.com Mon Jun 3 18:23 EDT 1996 Received: from gatekeeper.tripos.com for goddette@xhost1.tripos.com by www.ccl.net (8.7.5/950822.1) id SAA06234; Mon, 3 Jun 1996 18:22:59 -0400 (EDT) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id RAA15215 for ; Mon, 3 Jun 1996 17:23:12 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma015213; Mon Jun 3 17:22:45 1996 Received: from xhost1.tripos (xhost1.tripos.com [192.160.145.212]) by tripos.tripos.com (8.6.12/8.6.12) with ESMTP id RAA03312 for ; Mon, 3 Jun 1996 17:19:54 -0500 Received: by xhost1.tripos (940816.SGI.8.6.9/5.6) id RAA12101; Mon, 3 Jun 1996 17:20:01 -0500 Date: Mon, 3 Jun 1996 17:20:01 -0500 (CDT) From: Dean Goddette Subject: Web chemistry To: chemistry@www.ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 2841 Status: RO I would like to update people on our (Tripos') progress in the area of web chemistry and let you know about a new pharmacophore detection tool using web technology called GASP. GASP is based on work in the Willett laboratory at Sheffield University (Jones, Willett & Glen, J. Comp.-Aided Mol. Design (1995) 9:532-549. The interface includes an updated visualization Java applet and deals with issues surrounding job control via the web. As many of you have seen, we previously implemented a prototype web application called "Fetch and Sketch" which can be accessed at www.tripos.com. The response to the prototype has been overwhelmingly positive. In fact, the WebSketch applet was voted one of the best Java applets of the year by Gamelan. My thanks to everyone who visited the site. The comments were extremely helpful. GASP is now installed on www.tripos.com - this is a complete installation of the program, not a mock-up, except that launching jobs has been disabled. Please check it out and sent us your comments. All feedback is welcome. ------------------------------------------------------------------------------ Dean Goddette, Ph.D. Senior Product Manager TRIPOS, Inc., 1699 S. Hanley Road, St. Louis, MO 63144 ph. (314) 647-1099 X3386 fax: (314) 647-9241 Tripos Announces Release of New Web-based Pharmacophore Detection Program Tripos is pleased to announce the release of GASP v1.0, a program for molecular alignment and pharmacophore detection. GASP produces better alignments than other programs because of its unique fitness function coupled with a genetic algorithm that drives the conformational search. No precalculation of conformations is needed! GASP has been implemented for use on internal company networks for sharing information with other scientists. Using tools developed for the Internet, GASP results can be viewed by scientists anywhere in the company on any platform. The only requirements are that the chemist be connected to the company network and have a "browser". GASP handles the rest. GASP can be previewed by visiting www.tripos.com. This is a complete installation of GASP, not a mock-up! Launching of jobs has been disabled but visitors can get a feel for the program directly. Tripos strongly recommends the use of Netscape Navigator 2 with GASP. GASP uses Java for some of the interactive visualization tools. Other browsers can be used but only static images will be displayed. GASP is based on work in the Willett laboratory at Sheffield University (Jones, Willett & Glen, J. Comp.-Aided Mol. Design (1995) 9:532-549. ------------------------------------------------------------------------------ Dean Goddette, Ph.D. Senior Product Manager TRIPOS, Inc., 1699 S. Hanley Road, St. Louis, MO 63144 ph. (314) 647-1099 X3386 fax: (314) 647-9241 From martino@risc55.dichi.unina.it Tue May 28 19:19 EDT 1996 Received: from www.ccl.net for martino@risc55.dichi.unina.it by bedrock.ccl.net (8.7.5/950822.1) id TAA23595; Tue, 28 May 1996 19:19:31 -0400 (EDT) Received: from risc55.dichi.unina.it for martino@risc55.dichi.unina.it by www.ccl.net (8.7.5/950822.1) id TAA24991; Tue, 28 May 1996 19:19:27 -0400 (EDT) Received: by risc55.dichi.unina.it (AIX 3.2/UCB 5.64/4.03) id AA09337; Wed, 29 May 1996 01:19:05 +0200 From: Date: Wed, 29 May 1996 01:19:05 +0200 Message-Id: <9605282319.AA09337@risc55.dichi.unina.it> To: chemistry@www.ccl.net Dear members, One friend told me that this is the right place to ask for references on computer modeling of transesterification reactions (I am an exeprimentalist) If some of you could help me, I would be very grateful. Please, mail directly to me because I am not in the list. Thank you very much for your attention, Dr. Martino Di Serio E-mail : martino@risc55.dichi.unina.it From martino@risc55.dichi.unina.it Tue May 28 19:19 EDT 1996 Received: from www.ccl.net for martino@risc55.dichi.unina.it by bedrock.ccl.net (8.7.5/950822.1) id TAA23595; Tue, 28 May 1996 19:19:31 -0400 (EDT) Received: from risc55.dichi.unina.it for martino@risc55.dichi.unina.it by www.ccl.net (8.7.5/950822.1) id TAA24991; Tue, 28 May 1996 19:19:27 -0400 (EDT) Received: by risc55.dichi.unina.it (AIX 3.2/UCB 5.64/4.03) id AA09337; Wed, 29 May 1996 01:19:05 +0200 From: Date: Wed, 29 May 1996 01:19:05 +0200 Message-Id: <9605282319.AA09337@risc55.dichi.unina.it> To: chemistry@www.ccl.net Dear members, One friend told me that this is the right place to ask for references on computer modeling of transesterification reactions (I am an exeprimentalist) If some of you could help me, I would be very grateful. Please, mail directly to me because I am not in the list. Thank you very much for your attention, Dr. Martino Di Serio E-mail : martino@risc55.dichi.unina.it From D.Winkler@chem.csiro.au Sun Jun 2 20:03 EDT 1996 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.7.5/950822.1) id UAA27125; Sun, 2 Jun 1996 20:03:33 -0400 (EDT) Received: from [138.194.40.190] (mac-40190.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA27871 (5.67b/IDA-1.5 for chemistry-request@www.ccl.net); Mon, 3 Jun 1996 10:02:18 +1000 From: Date: Mon, 3 Jun 1996 10:02:18 +1000 X-Sender: win097@auric.chem.csiro.au Message-Id: To: On 1/6/96, you wrote: > Hello folks, > > I'm looking for a program (may also include Sybyl SPL) to calculate > hydrophobic and hydrophilic areas on the solvent accessible surface of a > small > molecule. Who can help ? > I use Abraham and Kellogg's HINT! program from EduSoft. It interfaces with Sybyl very nicely. See http://www.eslc.vabiotech.com/hint/hint.html Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.wark.csiro.au