From hebant@ext.jussieu.fr Mon Feb 12 04:42:37 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id EAA12206; Mon, 12 Feb 1996 04:32:17 -0500 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id KAA12969 for ; Mon, 12 Feb 1996 10:32:07 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 12 Feb 1996 10:32:04 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 12 Feb 1996 10:35:25 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Iglo basis summary Some days ago, I posted a question about IGLO basis. Here are the answers I got: * Kutzelnigg et al, in: NMR, Basic Principles and Progress, Vol. 23, Springer-Verlag, 1990, page 165 * Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure, J.A.Tossell, Ed., NATO ASI C386, Kluwer Academic Publishers 1993, page 141 These references are of the IGLO basis people. See also : * J. Am. Chem. Soc. 1994, 116, 5298 and the cited references from 24-28 Thanks to all that have reply to me From owner-chemistry@ccl.net Mon Feb 12 05:12:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA12464; Mon, 12 Feb 1996 05:06:36 -0500 Received: from ns-1.csn.net for craig@SoftShell.com by bedrock.ccl.net (8.7.1/950822.1) id FAA06931; Mon, 12 Feb 1996 05:06:34 -0500 (EST) Received: from zazu.softshell.com by ns-1.csn.net with SMTP id AA21330 (5.65c/IDA-1.4.4 for ); Mon, 12 Feb 1996 03:06:31 -0700 Message-Id: Date: 12 Feb 1996 03:06:18 -0700 From: "Craig Shelley" Subject: SHELX File Format To: chemistry@ccl.net X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time: 2:59 AM OFFICE MEMO SHELX File Format Date: 2/12/96 Is the file format description for SHELX on the Internet? If you know where this is documented, please send e-mail to craigs@softshell.com. From hebant@ext.jussieu.fr Mon Feb 12 07:57:40 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id HAA13718; Mon, 12 Feb 1996 07:48:37 -0500 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id NAA25918 for ; Mon, 12 Feb 1996 13:47:53 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 12 Feb 1996 13:47:51 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 12 Feb 1996 13:51:12 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: IGLO basis **ERRATUM** There is a mistake in the summary I sent today... >I would like to correct an erratum in your reference to our paper: > >> See also : >> * J. Am. Chem. Soc. 1994, 116, 5298 and the cited references from > $ >The correct page number is 5898. >Also, the only refernce 24 in our paper refers to Bochum's group >basis sets (IGLO-II and IGLO-II). >Last time (see Paul von Schleyer's papers for example) people refer to >these basis sets as to "BII" and "BIII". >In general , the reference wich your already included in your list: > >> * Kutzelnigg et al, in: NMR, Basic Principles and Progress, >> Vol. 23, Springer-Verlag, 1990, page 165 > >surely is the best one. >With the best wishes, > >Vladimir Malkin > > *************************************************************** > * Dr. Vladimir G. Malkin * > * Senior Research Scientist * > * Institute of Inorganic Chemistry * > * Slovak Academy of Sciences * > * Dubravska cesta 9 malkin@savba.sk * > * SK-84236 Bratislava Fax (42-7) 373-541 * > * Slovakia Phone (42-7) 378-2923 * > *************************************************************** > ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From jaouad@goliat.ugr.es Mon Feb 12 08:57:41 1996 Received: from goliat.ugr.es for jaouad@goliat.ugr.es by www.ccl.net (8.6.10/950822.1) id IAA14205; Mon, 12 Feb 1996 08:55:03 -0500 Received: (from jaouad@localhost) by goliat.ugr.es (8.6.10/8.6.12) id OAA15429; Mon, 12 Feb 1996 14:55:46 GMT Date: Mon, 12 Feb 1996 14:55:44 +0000 (WET) From: Jauoad El Bahraoui To: chemistry@www.ccl.net Subject: logP Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Please tell me about programs does permit the calculation of the partition coefficients octanol-water (logP) ? regards. From sunger@a.crl.com Mon Feb 12 11:42:44 1996 Received: from a.crl.com for sunger@a.crl.com by www.ccl.net (8.6.10/950822.1) id LAA15752; Mon, 12 Feb 1996 11:34:17 -0500 Received: from [168.75.102.9] (A102009.sfo2.as.crl.com) by a.crl.com with SMTP id AA28286 (5.65c/IDA-1.5 for ); Mon, 12 Feb 1996 08:31:42 -0800 Date: Mon, 12 Feb 1996 08:31:42 -0800 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: Jauoad El Bahraoui From: sunger@a.crl.com (Stefan Unger) Subject: Re: CCL:logP Cc: chemistry@www.ccl.net Several programs are described in The Store in The Marketplace at the web site www.bio.com At the moment, you will need Netscape to enter the store. I hope this information helps. >Please tell me about programs does permit the calculation of the >partition coefficients octanol-water (logP) ? >regards. > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: jaouad@goliat.ugr.es >-- Original Sender From: Address: jaouad@goliat.ugr.es >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html @@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@@#@@#@@#@@#@@#@@#@@#@@# Stefan Unger, Ph.D. President BioSoftware Marketing 4151 Middlefield Rd., Ste 109 Palo Alto, CA 94303-4743 sunger@a.crl.com BioSoftware Marketing specializes in a full range of marketing services (market studies to collateral design and production) for start-up and small technical software companies, especially biopharm related. E-mail your full mailing address to receive a full-color brochure describing these services. We also offer consulting on computer aided drug design and biological/chemical databases. Product Manager, Scientific Software, Bio Online Store (www.bio.com) @@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@#@@@#@@#@@#@@#@@#@@#@@# From rochus@felix.anorg.chemie.tu-muenchen.de Mon Feb 12 12:27:45 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.6.10/950822.1) id MAA16216; Mon, 12 Feb 1996 12:17:27 -0500 Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) for chemistry@www.ccl.net id SAA18906; Mon, 12 Feb 1996 18:13:17 +0100 From: "Rochus Schmid" Message-Id: <9602121813.ZM18904@felix> Date: Mon, 12 Feb 1996 18:13:16 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: TS-search / imag. freq. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear netters, I have a question concerning TS-search and confirmation of it by a vibrational analysis: I've located a TS (DGauss 3.0, LDA-level, DZVP Basis) by EF with the convergence criterion of the max. component of the (cartesian) gradient vector to be less than 0.0008 au (which is the default in Dgauss as suggested by Andzelm for the DZVP-level). The mass weigthed Hessian matrix (2nd derivs. calculated analytically) shows three imag. frequencies. One is large (700 1/cm) and the other two are small (less than 50 1/cm). These two and four other small, but real frequencies should represent the six degrees of rotation and translation which are not zero since I'm not exactly at the stationary point. Correct? After projecting out these six degrees of freedom only one neg. frequency remains (about 700 1/cm). Can I trust in that? Or is it necessery to tighten the convergence criterion? What is your experience? Every comment or advise is highly appreciated. Thanx in advance. (I will summarize.) Greetings from Munich to all of you, Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 3209 3140 Anorganisch Chemisches Institut 1 Fax. ++49 89 3209 3473 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From owner-chemistry@ccl.net Mon Feb 12 13:12:44 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA16957; Mon, 12 Feb 1996 13:06:14 -0500 Received: from galileo.cc.rochester.edu for serg@markov.chem.rochester.edu by bedrock.ccl.net (8.7.1/950822.1) id NAA14065; Mon, 12 Feb 1996 13:06:11 -0500 (EST) Received: from markov.chem.rochester.edu (markov.chem.rochester.edu [128.151.176.16]) by galileo.cc.rochester.edu (8.7.1/8.6.4) with SMTP id NAA07141 for <@galileo.cc.rochester.edu:chemistry@ccl.net>; Mon, 12 Feb 1996 13:06:01 -0500 (EST) Received: by markov.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @galileo.cc.rochester.edu:chemistry@ccl.net id AA10463; Mon, 12 Feb 96 13:05:50 -0500 Date: Mon, 12 Feb 1996 13:05:47 -0500 (EST) From: Sergei Tretiak To: chemistry@ccl.net Subject: Summary: Fock and other hamiltonian matrices in G94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Here is the summary of the messages I got in response to my previous message about printing of hamiltonian matrices from G94. Many thanks to everybody who kindly replied my query. Sincerely, Sergei Tretiak *********************** my first message ************************* How to print: 1.Fock matrix F (Probably the easiest way is to use NBO block: $NBO keywords FAO, FNAO, .....) 2.Core-Hamiltonian h(1). (Can be printed by using IOP(3/33=1-5) to print one and two electron integrals) 3.An effective one-electron potential-the Hartree-Fock potential v(1). Presumably F=h(1)+v(1). ************************* summary of replies************************ 1. IOp33(5=3) (equivalently, IOp(5/33=3) turns on print during the SCF, including Fock matrices among other things. It's a bit verbose since these are printed every iteration, so if your case is big, you might want to converge the SCF first and then do Guess=Read with the print turned on so you only get print for 1 cycle. 2. IOp33(3=1) should get you the core hamiltonian. 3. V = F- H isn't printed as such but you can get it by subtraction. If you want to read back the printed matrices, routine LTRead in util.a reads in a lower triangular matrix in the format in which Gaussian prints it. Mike Frisch --------------------------------------------------------------------- 1. You can use the NBO pacakge to print these. Use POP=NBOREAD and then supply the NBO keywords at the end of the input. 2. The one electron integrals are printed this way IOP(3/33=1) To get the two electron integrals you need IOP(3/33=6) and ExtraLinks=L316. You should also add NoRaff so that the integrals are not summed into Raffenetti contractions. 3. I am not sure what you want here. The formulas for producing the Fock matrix are well known if you have the integrals and the indices as produced by the above but is that what you are trying to produce? Douglas J. Fox Director of Technical Support help@gaussian.com ------------------------------------------------------------------------ ***********************my second message ************************* 1.I want to print two electon matrices from G94. I use following input: # GEOM=CHECKPOINT GUESS=CHECKPOINT TEST HF DIRECT STO-3G #p POP=NBORead iop(3/33=6) ExtraLinks=L316 NoRaff but I get an error message: ... *** Dumping Two-Electron integrals *** ISMode= 0 Mode=1 IBase= 1 IBasD= 1 262145 DBase= 0 DBasD= 0 0 IReset= 2 262139 IntCnt= 0 ITotal= 0 NWIIB= 262144 ISym2E=1 Illegal range for read: IUnit= 10 Address= 0 Length= 131072 File length= \ 0. Error termination in NtrErr: NtrErr called from NtrIO. Segmentation fault - core dumped What is wrong? 2.Can I print all (1,2) integrals to FORTRAN readable files? ************************* reply ************************ 1. The problem is that DIRECT says not to write out the integrals, so there aren't any on the disk for L316 to print out. In G94, just leave out DIRECT. In G94, where Direct is the default, you need to say SCF=Conventional to tell it to write the integrals. 2. There's no built-in way to write out the integrals to a fortran unformatted file, so you have three choices, all of which are relatively easy: a. Follow the example in the manual (which is similar to link 317) which shows how to make your own link which processes b. Modify link 316 to write the integrals out unformatted as it prints them. c. Make link (or modify an existing link) which can run in-core, using a call to FoFDir to load the integrals in canonical order. You can find a sample call in routine UHFOpn in link 502. Mike Frisch From huang@mazda.wavefun.com Mon Feb 12 14:57:47 1996 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by www.ccl.net (8.6.10/950822.1) id OAA18139; Mon, 12 Feb 1996 14:43:30 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA12165; Mon, 12 Feb 96 11:43:13 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma012163; Mon Feb 12 11:43:11 1996 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@www.ccl.net id AA07752; Mon, 12 Feb 96 11:42:39 -0800 From: "Wayne Huang" Message-Id: <9602121142.ZM7750@mazda.wavefun.com> Date: Mon, 12 Feb 1996 11:42:39 -0800 In-Reply-To: Jauoad El Bahraoui "CCL:logP" (Feb 12, 2:55pm) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: Jauoad El Bahraoui , chemistry@www.ccl.net Subject: Re: CCL:logP Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Feb 12, 2:55pm, Jauoad El Bahraoui wrote: > Subject: CCL:logP > > > Please tell me about programs does permit the calculation of the > partition coefficients octanol-water (logP) ? Spartan's QSAR module has the molecular descriptor which allows calculation of a wide range of molecular properties such as Electronegativity, Hardness, Estimated Polarizability, Molecular Volume/Area, Ovality, logP etc. There are three methods available within the program to obtain logP: Ghost-Crippen, Villar-AM1 and Dixon/Leonard/Hehre (in-house). Check Spartan Web Page http://www.wavefun.com for further info. --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From gerardo@houston.cray.com Mon Feb 12 15:12:46 1996 Received: from timbuk.cray.com for gerardo@houston.cray.com by www.ccl.net (8.6.10/950822.1) id PAA18538; Mon, 12 Feb 1996 15:09:12 -0500 Received: from houston.cray.com (gerardo@houston.cray.com [128.162.61.112]) by timbuk.cray.com (8.6.12/CRI-gate-8-2.11) with ESMTP id OAA14158 for ; Mon, 12 Feb 1996 14:09:11 -0600 Received: by houston.cray.com (SMI-8.6/CRI-5.13) id OAA16881; Mon, 12 Feb 1996 14:09:09 -0600 From: gerardo@houston.cray.com (Gerardo Cisneros) Message-Id: <199602122009.OAA16881@houston.cray.com> Subject: Deadline Extension: 3rd UNAM-Cray Supercomputing Conference To: CHEMISTRY@www.ccl.net Date: Mon, 12 Feb 1996 14:09:08 -0600 (CST) X-Mailer: ELM [version 2.4 PL24-CRI-c] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit A brief update: +---------------------------------------------------------------+ | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | C O M P U T A T I O N A L C H E M I S T R Y | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | +---------------------------------------------------------------+ THE ABSTRACT DEADLINE HAS BEEN EXTENDED TO MARCH 3, 1996. Besides details on invited speakers, topics, etc., there is a registration form available via the WWW at http://www.super.unam.mx/super/symposium/simposio96.html I will be happy to e-mail the announcement and registration form to those for whom WWW access is awkward or nonexistent, or who just want a plain ASCII copy. Saludos, Gerardo -- Dr. Gerardo Cisneros |Cray Research de M'exico, S.A. de C.V. Technical Services Mgr. |Tuxpan 10-403, Col. Roma Sur gerardo@cray.com |06760 M'exico, D.F. (+52+5)622-8584 |MEXICO From haney@netcom.com Mon Feb 12 15:24:25 1996 Received: from netcom14.netcom.com for haney@netcom.com by www.ccl.net (8.6.10/950822.1) id PAA18557; Mon, 12 Feb 1996 15:09:32 -0500 Received: by netcom14.netcom.com (8.6.12/Netcom) id MAA18053; Mon, 12 Feb 1996 12:08:09 -0800 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199602122008.MAA18053@netcom14.netcom.com> Subject: Re: CCL:logP To: jaouad@goliat.ugr.es (Jauoad El Bahraoui) Date: Mon, 12 Feb 1996 12:08:09 -0800 (PST) Cc: chemistry@www.ccl.net In-Reply-To: from "Jauoad El Bahraoui" at Feb 12, 96 02:55:44 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1411 jaouad@goliat.ugr.es writes: > Please tell me about programs does permit the calculation of the > partition coefficients octanol-water (logP) ? > regards. HINT is a third-party program that works in the molecular modeling environment of Biosym's InsightII, Tripos's Sybyl or Chemical Design's Chem-X. HINT calculates logP using a library for proteins, nucleic acids and certain other materials. HINT can calculate logP of any molcule in its "calculate mode" using rules based on the chemical fragment types, and a translation of the fragment method of Leo and Abraham. In addition to calculating logP, HINT calculates (1) 3-D visual maps that aid in the 3-D understanding of hydrophobicity for small and large molecules, and (2) molecular interaction constants (including hydrophobic, electrostatic and VDW) useful for studying binding of drugs to proteins or proteins to proteins. Information about HINT, publications and seminars can be found on the web at: http://www.i2020.net/edusoft/hint/hint.html -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * * http://www.i2020.net/edusoft/haney/haney.html * ************** Email - haney@netcom.com *************** From owner-chemistry@ccl.net Mon Feb 12 16:27:47 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA19609; Mon, 12 Feb 1996 16:14:59 -0500 Received: from VMSB.CSD.MU.EDU for 6031SCHRADER@vms.csd.mu.edu by bedrock.ccl.net (8.7.1/950822.1) id QAA21739; Mon, 12 Feb 1996 16:14:54 -0500 (EST) Received: from vms.csd.mu.edu by vms.csd.mu.edu (PMDF V5.0-5 #14229) id <01I14P5QLK7K920K97@vms.csd.mu.edu> for chemistry@ccl.net; Mon, 12 Feb 1996 15:11:07 -0600 (CST) Date: Mon, 12 Feb 1996 15:11:07 -0600 (CST) From: "David M. Schrader" <6031SCHRADER@vms.csd.mu.edu> Subject: Job opening To: chemistry@ccl.net Message-id: <01I14P5QLTUQ920K97@vms.csd.mu.edu> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: 6031SCHRADER MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT We want to hire a theoretical chemist. Check our ad in the archives or drop me a line. =============================================================================== David M. Schrader Professor of Chemistry Department of Chemistry | Telephone numbers: Marquette University | (414) 288-3332 (office) P.O. Box 1881 | (414) 288-7066 (FAX) Milwaukee, WI 53201-1881, USA | (414) 288-3515 (secretary) Internet: 6031schrader@vms.csd.mu.edu =============================================================================== From owner-chemistry@ccl.net Mon Feb 12 17:57:51 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id RAA20817; Mon, 12 Feb 1996 17:49:03 -0500 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by bedrock.ccl.net (8.7.1/950822.1) id RAA24259; Mon, 12 Feb 1996 17:49:00 -0500 (EST) Received: by cbdcom.apgea.army.mil id aa25554; 12 Feb 96 15:24 EST Date: Mon, 12 Feb 96 15:08:36 EST From: George R Famini To: chemistry@ccl.net Subject: Death of Bob Taft Organization: International Programs Office Priority: Normal Message-ID: <9602121508.aa21541@cbdcom.apgea.army.mil> I know that this is not normally posted to this list, but many of you on the list no doubt knew, or knew of Bob Taft. For those of you that are interested: Bob Taft, professor emeritus from UC-Irvine, and one of the pioneers of linear free energy relationships, passed away last Friday evening. Bob was instrumental in extending the LFER technique developed by Louis Hammett. In later years, he, along with Mort Kamlet and Mike Abraham, promulgated the linear solvation energy relationship. No doubt the field of physical organic chemistry will sorely miss Bob. George Famini COMP Program Chair (and a fried of Bob's) From OSMAN@mdli.com Mon Feb 12 18:42:52 1996 Received: from nomad.holonet.net for OSMAN@mdli.com by www.ccl.net (8.6.10/950822.1) id SAA21172; Mon, 12 Feb 1996 18:39:42 -0500 Received: from jubal.mdli.com by nomad.holonet.net (OSMAN@mdli.com) id PAA23986; Mon, 12 Feb 1996 15:00:51 -0800 Received: from gimli.mdli.com by jubal.mdli.com (8.7.3/BCH1.0) id PAA156722; Mon, 12 Feb 1996 15:00:30 -0800 Received: from mdli.com by mdli.com (PMDF V4.3-10 #6626) id <01I14OSYFMKGHWCRD9@mdli.com>; Mon, 12 Feb 1996 15:00:54 -0800 (PST) Date: Mon, 12 Feb 1996 15:00:54 -0800 (PST) From: "Osman F. Guner" Subject: Tripos and MDL announces collaboration To: MOL-DIVERSITY@listserv.arizona.edu, chemistry@www.ccl.net, CHMINF-L@IUBVM.UCS.INDIANA.EDU Cc: ISISFORUM-L@mdli.com Message-id: <01I14OSYFW7MHWCRD9@mdli.com> X-VMS-To: IN%"MOL-DIVERSITY@LISTSERV.ARIZONA.EDU", IN%"chemistry@www.ccl.net",IN%"CHMINF-L@IUBVM.UCS.INDIANA.EDU", IN%"CHMINF-L@IUBVM.UCS.INDIANA.EDU" X-VMS-Cc: IN%"ISISFORUM-L@mdli.com",OSMAN MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT This press release is simultaneously submitted to CHMINF-L, CHEMIND-L, CCL, ISISforum-l, and Mol-Diversity lists. If you have subscriptions to more than one of these lists, we apologize for the multiple posting. ----------------------------------- MDL INFORMATION SYSTEMS, INC. AND TRIPOS, INC. TO PROVIDE SOLUTIONS FOR PHARMACEUTICAL AND CHEMICAL RESEARCHERS ST. LOUIS, Missouri February 12, 1996 MDL Information Systems, Inc. (Nasdaq National Market System: MDLI), a leading supplier of chemical information management systems, and Tripos, Inc. (Nasdaq: TRPS), a leading supplier of molecular discovery, design, and analysis technologies, today announced a collaboration to provide integrated software solutions. These solutions will incorporate simulation, analysis, and database management capabilities for customers in the pharmaceutical, agrochemical, and chemical industries. The two companies will accomplish this by separately offering products that in combination provide comprehensive, integrated solutions addressing customer needs in areas such as combinatorial chemistry and molecular design and analysis. Each company will continue to develop technologies independently while working on integration of key products. The goal of this collaboration is to provide more comprehensive solutions that help customers accelerate the compound discovery process and enhance research productivity. The two firms will collaborate initially in combinatorial chemistry informatics, a new technology that is revolutionizing compound research methods. Tripos was the first company to deliver molecular diversity technology tools for combinatorial library design, storage, and analysis and has expertise in pharmacological activity prediction. MDL was the first company to deliver combinatorial chemistry data management tools and has additional expertise in library management, workflow support, and databases of reactions and reagent information. The other initial area of major collaboration will be in combined solutions for molecular design and analysis. Researchers will benefit from transparent access to MDL s databases and ISIS, an open, client/server scientific information management system, from Tripos products including SYBYL (advanced molecular design and analysis), Alchemy (desktop molecular design) and Unity (integrated 3D database system for bio-active molecular discovery). Tripos will rely on ISIS as the information pipeline for its design solution. Tripos will continue to aggressively develop and improve Unity for 3D searching and analysis. Tripos announced that it intends to cease further development of Unison and will work with MDL to allow Unison customers to convert their current systems to integrated solutions based on ISIS. Steven Goldby, MDL's chairman and CEO, said, MDL and Tripos each have achieved leadership in complementary technologies, and we are now combining these strengths to better serve our customers. The beauty of this arrangement is that each company can concentrate on the things it does best for new compound discovery. MDL's customers will benefit in many ways. ISIS users will have easier access to Tripos integrated design and analysis applications. We look forward to a long relationship in which we continue to exploit opportunities for innovative shared solutions. John McAlister, president and CEO of Tripos said, "Tripos' collaboration with MDL will rpovide our customers with the unique opportunity to combine their data management facilities with data analysis, modeling, and experimental design in a seamless fashion. As Tripos focuses more of its efforts on new compound discovery and combinatorial library design, our customers will benefit from rapid product innovation and deployment. We are confident that this alliance will significantly advance the use and application of high technology and computational methods in pharmaceutical, agrochemical, and chemical research." About the Companies =================== Tripos, Inc., with headquarters in St. Louis, Missouri and offices worldwide, is a leader in the creation, development, and delivery of chemical libraries, discovery software and related services to facilitate the discovery of new therapeutic and bioactive compounds in the pharmaceutical, biotechnology, chemical, and agrochemical industries. The customer base includes the world s largest scientific research organizations. Established in 1978, MDL Information Systems, Inc. is a leading commercial supplier of chemical information management software, chemical information databases, and related services to the pharmaceutical, agrochemical, and chemical industries. The company's software and database products enable its customers to discover and develop new products more rapidly by allowing scientists to access and use scientific information more effectively. MDL has offices worldwide with headquarters in San Leandro, California. ### MDL is a registered trademark of MDL Information Systems, Inc. ISIS is a trademark of MDL Information Systems, Inc. Unity, SYBYL, and Alchemy are registered trademarks of Tripos, Inc. All other products are trademarks or registered trademarks of their respective holders. The statements which are not historical facts contained in this release are forward-looking statements that involve risks and uncertainties, including, but not limited to, product demand and market acceptance risks, the effect of economic conditions, the impact of competitive products and pricing, product development, commercialization and technological difficulties, and other risks detailed in both Companies Securities and Exchange Commission filings.