From jvaara@sun3.oulu.fi Tue Dec 3 05:50:51 1996 Received: from oulu.fi for jvaara@sun3.oulu.fi by www.ccl.net (8.8.3/950822.1) id FAA11991; Tue, 3 Dec 1996 05:05:20 -0500 (EST) Received: from cc.oulu.fi (jvaara@sun3.oulu.fi [130.231.240.13]) by oulu.fi (8.8.3/8.8.3) with ESMTP id MAA11263; Tue, 3 Dec 1996 12:05:16 +0200 (EET) Received: (from jvaara@localhost) by cc.oulu.fi (8.8.3/8.8.3) id MAA27626; Tue, 3 Dec 1996 12:05:14 +0200 (EET) From: Juha Vaara Message-Id: <199612031005.MAA27626@cc.oulu.fi> Subject: request for joining the list To: chemistry@www.ccl.net Date: Tue, 3 Dec 1996 12:05:14 +0200 (EET) Cc: Juha.Vaara@oulu.fi (Juha Vaara) X-Mailer: ELM [version 2.4ME+ PL15 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I would very much like to be on the Computational Chemistry mailing list. With best regards, Juha Vaara ----------------------------------------------------------------------- Mr. Juha Vaara, M.Sc. tel. + 358 - 08 - 553 1332 Department of Physical Sciences fax + 358 - 08 - 553 1287 NMR Research Group email Juha.Vaara@oulu.fi University of Oulu URL http://cc.oulu.fi/~jvaara P.O.Box 333, FIN-90571 Oulu, Finland ----------------------------------------------------------------------- From mac@elara.tripos.com Tue Dec 3 16:50:57 1996 Received: from gatekeeper.tripos.com for mac@elara.tripos.com by www.ccl.net (8.8.3/950822.1) id QAA16960; Tue, 3 Dec 1996 16:06:27 -0500 (EST) Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id PAA20437 for <@gatekeeper.tripos.com:CHEMISTRY@www.ccl.net>; Tue, 3 Dec 1996 15:06:27 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (V1.3) id sma020434; Tue Dec 3 15:06:18 1996 Received: from neptune by elara via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id PAA06567; Tue, 3 Dec 1996 15:06:17 -0600 From: mac@elara.tripos.com (Malcolm Cline) Received: by neptune (951211.SGI.8.6.12.PATCH1042) id VAA07388; Tue, 3 Dec 1996 21:06:12 GMT Date: Tue, 3 Dec 1996 21:06:12 GMT Message-Id: <199612032106.VAA07388@neptune> To: CHEMISTRY@www.ccl.net Subject: SpaceCrunch results are on-line Search Results from world's largest database search are coming on line this week! Queries were searched against over 150 billion compounds with typical hit rates of over a million per query. There are also examples of searches against a smaller database of "only" 1 billion compounds. During the next week (12/2 - 12/6) the results of the selected queries will be available for interactive examination. A new set of results is being added each day. Anyone with an internet browser can take a look, although Java is needed for the combinatorial chemistry hitlist viewer. Many of the tools and applets used to view SpaceCrunch (the Hitlist Manager, the Query Sketcher, sln2gif) are available through Tripos' Discovery.Net Club (URL http://www.tripos.com/discovery.net/top.html). You can access SpaceCrunch through the URLs http://spacecrunch.sgi.ch or http://www.tripos.com/spacecrunch. SpaceCrunch, a joint project by Silicon Graphics, Inc. and Tripos, Inc., demonstrates how the union of high-performance scaleable supercomputing and leading edge database technology can fundamentally change the drug discovery process. The SpaceCrunch project consists of a creating a structural database containing over 100 billion compounds, and provides capabilities to search and manipulate the database at rates above 100 million compounds per hour per CPU. The technology for building and searching the database comes from Tripos' ChemSpace, a patented methodology for the creation and management of chemical databases, while the power to access the database is provided by the scalable computing power of Silicon Graphics computer systems. The SpaceCrunch project was run on a POWERCHALLENGE at the Silicon Graphics Supercomputing Technology Center in Cortaillod, Switzerland. Combinatorial Chemistry and High Throughput Screening are new disciplines in which large chemical compound libraries are designed, created and tested for desired activity. The one-by-one screening method used currently is being replaced by these new technologies. The design and evalutation process of library building has been performed up until now on a small scale. Now, ChemSpace and Silicon Graphics Technology brings innovation to this process by enabling the creation and searching of vast libraries containing billions of chemical compounds stemming from specific reactions and reagents. ChemSpace is unique in enabling both the construction of massive medicinal databases and the ability to search them for specified similarity or chemical substures. The ChemSpace technology is scalable across the entire Silicon Graphics line of products, from the entry-level Indy desktop workstation to the top-of-the-line POWER CHALLENGEarray as well as on the recently announced product line extending from the O2 desktop solution, through ORIGIN200 and up to the ORIGIN2000 scalable solutions. Visit the web sites to learn more about ChemSpace and Silicon Graphics technology and to submit a query to be one of those possibly selected to run against the SpaceCrunch database. Contact Mark Schwartz of Tripos (314-647-1099, schwartz@tripos.com) or Heidi Taylor of Silicon Graphics (+44 1734 257500, heidi@reading.sgi.com) for additional information. mac mac@tripos.com Malcolm A. Cline Senior Marketing Scientist WebMaster Tripos, Inc. From kruglyak@qnet.odessa.ua Tue Dec 3 20:50:59 1996 Received: from ignet.ignet.odessa.ua for kruglyak@qnet.odessa.ua by www.ccl.net (8.8.3/950822.1) id UAA18468; Tue, 3 Dec 1996 20:04:53 -0500 (EST) Received: from qnetua.UUCP (uucp@localhost) by ignet.ignet.odessa.ua (8.7.3/8.6.9) with UUCP id DAA24092 for chemistry@www.ccl.net; Wed, 4 Dec 1996 03:00:14 +0200 Received: by qnet.odessa.ua (dMail for DOS v1.23, 15Jun94); Tue, 3 Dec 1996 18:37:21 +0200 To: chemistry@www.ccl.net Message-Id: Organization: QuantumNet Date: Tue, 3 Dec 1996 18:37:21 +0200 (EET) Return-Receipt-To: kruglyak@qnet.odessa.ua From: "Yurii Kruglyak" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: CCL:molecules in large electric fields (fwd) Forwarded message: >From ignet!www.ccl.net!chemistry-request Thu Nov 28 02:30:47 1996 Received: by qnet.odessa.ua (UUPC/@ v6.14g, 06Jun95) with UUCP id AA08688; Thu, 28 Nov 1996 02:30:47 +0200 (EET) Received: by ignet.odessa.ua (uumail v1.5/ache) id AA18134; Wed, 27 Nov 1996 18:13:42 +0200 Received: from iron.tenet.odessa.ua (iron.TeNeT.Odessa.UA [194.44.29.34]) by ignet.ignet.odessa.ua (8.7.3/8.6.9) with SMTP id SAA18067 for ; Wed, 27 Nov 1996 18:12:59 +0200 Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by iron.tenet.odessa.ua (8.6.12/8.6.12) with ESMTP id SAA18748 for ; Wed, 27 Nov 1996 18:14:33 +0200 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id HAA02406; Wed, 27 Nov 1996 07:53:00 -0500 (EST) X-Authentication-Warning: www.ccl.net: mail set sender to chemistry-request@www.ccl.net using -f Received: from psizi1.psi.ch for alain.kessi@psi.ch by www.ccl.net (8.8.3/950822.1) id HAA02226; Wed, 27 Nov 1996 07:07:33 -0500 (EST) Received: from localhost by psizi1.psi.ch (AIX 3.2/UCB 5.64/4.03) id AA16839; Wed, 27 Nov 1996 13:11:19 +0100 X-Original-Sender: kessi@psizi1.psi.ch Sender: Computational Chemistry List Message-Id: <329C2FE6.794B@psi.ch> Date: Wed, 27 Nov 1996 13:11:18 +0100 From: Alain Kessi Organization: Paul Scherrer Institut, Zuerich, Switzerland X-Mailer: Mozilla 3.0 (X11; I; AIX 2) To: CCL Computational Chemistry List Subject: CCL:molecules in large electric fields Errors-To: ccl@www.ccl.net Precedence: bulk Lines: 23 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Length: 933 alain.kessi@psi.ch wrote Organization: QuantumNet Date: Tue, 3 Dec 1996 18:43:08 +0200 (EET) Return-Receipt-To: kruglyak@qnet.odessa.ua From: "Yurii Kruglyak" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: CCL: molecules in strong electric field Lines: 68 alain.kessi@psi.ch wrote (\@ @/) _/_/_/_/_/_/_/_/_/_/_/_/_oOOoo_ (_) _ooOOo _/ Professor Yuri Kruglyak _/ _/ Public Association QuantumNet _/ _/ Department of Molecular Electronics _/ _/ Faculty of Chemistry _/ _/ Odessa State University _/ _/ Dvoryanskaya St. 2 _/ _/ ODESSA 270100 UKRAINE _/ _/ kruglyak@qnet.odessa.ua [off-line] _/ _/ quantum@ignet.odessa.ua [on-line] _/ _/ URL: http://194.44.93.1/friends/qnet _/ _/ FaxLine: +380-482-637785 .ooo0 _/ _/ Voice : +380-482-603314 ( ) 0ooo. _/_/_/_/_/_/_/_/_/_/_/_/_/_/_ \ ( _ _( ) \_) ) / (_/