From ccl@www.ccl.net Wed Feb 19 01:24:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id AAA01675; Wed, 19 Feb 1997 00:55:30 -0500 (EST) Received: from mtolympus.ari.net for jparikh@ari.net by bedrock.ccl.net (8.8.3/950822.1) id AAA03053; Wed, 19 Feb 1997 00:55:28 -0500 (EST) Received: from jpairkh.ari.net (jparikh.ari.net [198.69.194.118]) by mtolympus.ari.net (8.6.12/09161995) with SMTP id AAA04443 for ; Wed, 19 Feb 1997 00:54:46 -0500 Message-Id: <3.0.1.32.19970219005512.00692094@mtolympus.ari.net> X-Sender: jparikh@mtolympus.ari.net (Unverified) X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Wed, 19 Feb 1997 00:55:12 -0500 To: chemistry@ccl.net From: jparikh Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues, > >AHSystems Group has been chosen as THE distributor for the following >Chemistry Programs: >> TAPP >>A Windows or Macintosh materials property database with thermophysical >property data for over 17,000 compounds and a collection of 1500 phase diagrams. >> MAPP >MAPP is a Windows/Macintosh access program to ASM International's Mat.DB >engineering materials property databases. Use MAPP to retrieve >properties of a material when you know a specification or common name. > CaRIne >CaRIne Crystallography 3.0 is unique among available Macintosh/Windows >crystallography software allows user to view simultaneously several representations of crystal structures. Define one or more unit cells >and bring up windows-portray the 3-D crystal structure, stereographic projection, the reciprocal lattice, and the XRD powder >pattern. >Thank you. > >Sincerely, John Parikh AHSystems Group 5401 Lakeford Lane, Suite L-1 Bowie, MD 20720 Phone (301) 352-0896 Fax (301) 352-0199 Web Site: http://www2.ari.net/ahsystems/wwwhome.htm From vkitzing@sunny.mpimf-heidelberg.mpg.de Wed Feb 19 05:24:10 1997 Received: from otto.mpimf-heidelberg.mpg.de for vkitzing@sunny.mpimf-heidelberg.mpg.de by www.ccl.net (8.8.3/950822.1) id EAA03143; Wed, 19 Feb 1997 04:29:48 -0500 (EST) Received: from sunny.mpimf-Heidelberg.mpg.de by otto.mpimf-heidelberg.mpg.de (4.1/SMI-4.1) id AA00324; Wed, 19 Feb 97 10:29:43 +0100 Received: from [149.217.50.47] (mac20) by sunny.mpimf-Heidelberg.mpg.de (4.1/SMI-4.1) id AA10585; Wed, 19 Feb 97 09:11:03 +0100 X-Sender: vkitzing@sunny.MPImF-Heidelberg.mpg.de (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 19 Feb 1997 09:09:46 +0100 To: bruce@nmr.utmb.edu, CHEMISTRY@www.ccl.net From: vkitzing@sunny.mpimf-heidelberg.mpg.de (Eberhard von Kitzing) Subject: CCL: Re: Helical Axes Dear Bruce Luxon, At 14:24 Uhr 13.02.1997, Bruce A. Luxon wrote: >Does anyone have a routine, a reference or a thought on how to >construct the central axis of a DNA or RNA double helix - >especially for A-DNA (B is reasonably well-behaved)? I've >searched quite a bit and tried several approaches but so far >nothing I've dug up is satisfactory for the relatively short >segments I'm looking at (e.g. 10-mers or less). Long segments can >be done several ways but the short ones are difficult. Hmmm... In my article: Eberhard von Kitzing and Stephan Diekmann (1987). "Molecular mechanics calculations of dA12*dT12 and of the curved molcule d(GCTCGAAAAA)4 * d(TTTTTCGAGC)4." European Biophysics Journal 15 13-26. I describe how to calculate cylinder axes. Exept for one or two signs it follows the conventions proposed in: R. E. Dickerson (1989). "Definitions and nomenclature of nucleic acid structure parameters." Journal of Biomolecular Structure & Dynamics 6(4) 627-34. R. E. Dickerson (1989). "Definitions and nomenclature of nucleic acid structure components." Nucleic Acids Research 17(5) 1797-803. ====================================================================== Eberhard von Kitzing Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29 D 69115 Heidelberg Germanny email: vkitzing@sunny.mpimf-heidelberg.mpg.de WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/Eberhard.html From KRUGER@che.und.ac.za Wed Feb 19 06:24:12 1997 Received: from Raven.und.ac.za for KRUGER@che.und.ac.za by www.ccl.net (8.8.3/950822.1) id FAA03627; Wed, 19 Feb 1997 05:58:18 -0500 (EST) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id MAA09648 for ; Wed, 19 Feb 1997 12:57:57 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 19 Feb 97 12:57:01 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 19 Feb 97 12:56:46 +0200 From: "Mr HG Kruger" Organization: University of Natal - Durban To: chemistry@www.ccl.net Date: Wed, 19 Feb 1997 12:56:39 SAST Subject: free ware X-Confirm-Reading-To: "Mr HG Kruger" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <284B7793A19@che.und.ac.za> CCL, I am looking for free ware available to do molecular mechanic and semi empirical studies/geometry optimizations. Can any one help? Thanks for your time Gert Kruger __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@che.und.ac.za __________________________________________________________ From dsmith@CTCnet.Net Wed Feb 19 09:45:49 1997 Received: from home.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id IAA04721; Wed, 19 Feb 1997 08:37:13 -0500 (EST) Received: from fock by home.CTCnet.Net (SMI-8.6/SMI-SVR4) id IAA00743; Wed, 19 Feb 1997 08:33:05 -0500 Date: Wed, 19 Feb 1997 08:33:05 -0500 Message-Id: <199702191333.IAA00743@home.CTCnet.Net> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: dsmith@CTCnet.Net (Douglas A. Smith Ph.D.) Subject: Re: simple way to measure delocalization This has been a very good discussion to date, so I thought I would add my $0.02. I am not sure in which subdiscipline of chemistry the term "delocalized" originated, but I first heard it as an organic student (then, much more often and with better understanding, as a Professor of Organic Chemistry). It seems we have to worry here about the difference between "de jure" and "de facto" definitions. De jure. I agree with the definitions below, put forth by others. And, for this group of CCL readers, this is probably a very valid set of definitions. Certainly, MOs exist over the entire molecule (not all MOs over all atoms, except perhaps at the basis set limit). And perhaps quantum chemists are more adept at thinking about fuzzy clouds of electrons than organic chemists. De facto. Even with organic chemistry being taught today (I hope!) based on molecular orbitals, most organic chemists write canonical formulas based on the Lewis formalism, that is, lines representing electron pairs. Thus, organic chemistry defines a localized picture of MOs, or still subscribes to an atomic orbital view of the world. Occasionally, we organic chemists will deign to write a circle in a hexagon to indicate "delocalized" electrons in a pheny ring. The answer seems to be that, if you are speaking organic chemistry to an organic chemist (or a biochemist or similar type) then the normal state of affairs is localized (i.e. Lewis structure) electrons. Delocalization then means that you cannot write a simple and obviously correct single Lewis structure that accurately represents the "bonding" in the molecule. So, as always, the meaning of words is context- and audience-dependent. Doug P.S. Please take a few minutes to fill out our survey at www.dasgroup.com. Thanks. >> >> 1. In quantum chemistry, electrons are delocalized means >> they occupy the molecular orbitals which are physically >> distributed over a large region. >> > >Molecular orbitals are always delocalized, if species has a symmetry. >Methane is a good example. Hardly, someone will call it as a "delocalized", >it is rather used as an example of a "localized" system. And electrons >are always delocalized by exchange interactions. > >> 2. In organic chemistry, it seems to me the word 'local' >> means the electron density distribution is concentrated in >> a small region. >> > >> Could any expert tell me how should I use the word >> 'delocalized' correctly? >> > > -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis and risk assessment for chemistry, materials science, and biotechnology. From gaussian.com!moses@lorentzian.com Wed Feb 19 11:33:54 1997 Received: from relay5.UU.NET for gaussian.com!moses@lorentzian.com by www.ccl.net (8.8.3/950822.1) id LAA05813; Wed, 19 Feb 1997 11:16:47 -0500 (EST) Received: from uucp1.UU.NET by relay5.UU.NET with SMTP (peer crosschecked as: uucp1.UU.NET [192.48.96.32]) id QQcdoz13605; Wed, 19 Feb 1997 11:16:49 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp1.UU.NET with UUCP/RMAIL ; Wed, 19 Feb 1997 11:16:49 -0500 Received: by m10.lorentzian.com; Wed, 19 Feb 1997 11:13:46 -0500 Received: by mousse.gaussian.com; Wed, 19 Feb 1997 09:32:34 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Announcement: G94 Revision E.1 To: CHEMISTRY@www.ccl.net Date: Wed, 19 Feb 1997 09:32:34 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Colleague: Gaussian, Inc is pleased to announce the availability of Gaussian 94 for Sun UltraSparc systems and Gaussian 94W for Intel PC systems running Windows 95 and Windows NT. o The Sun UltraSparc version runs in serial mode and has been tested under Sun Solaris version 2.5 with version 4.0 compilers. o The Intel PC version is a WIN32 application, suitable for use under Windows 95 or Windows NT version 4.0. We continue to offer the previous version of G94W for Windows 3.1 systems. With this announcement, we now distribute Gaussian 94 Revision E.1 for the following computer platforms and operating systems: Convex C-Series (ConvexOS) and SPP (SPP-UX) Cray C90, T90, YMP, XMP and J90 (UniCOS)* DEC Alpha AXP (OSF1 and OpenVMS) Fujitsu VP, VPX, VPP500 & M Series (UXP/M) and VX & VPP300 (UXP/V) Hitachi S3600, S3800 (HI-OSF/1-MJ) and SR2201 (HI-UX/MPP) HP-700 (HP-UX) IBM RS/6000 (AIX) Intel 486 and Pentium Processors (FreeBSD and Linux) NEC SX-3 and SX-4 (SuperUX) Silicon Graphics R4000, R5000, R8000, R10000 (IRIX) Sun (Solaris and SunOS)** Intel 486 & Pentium (Windows 3.1, Windows 95, & Windows NT) Binary-Only * The Cray T3D or T3E platforms are not currently supported. ** The Sun UltraSparc version runs in runs in serial mode only. We remind users that we maintain a mailing list for those interested in subscribing to our free newsletter, Gaussian NEWS. The newsletter discusses new implementations, updates, and future developments of the Gaussian system of programs. It also informs subscribers about upcoming user meetings and workshops, and contains features such as user profiles and technical notes. To subscribe to Gaussian NEWS, please e-mail your full postal address to info@gaussian.com. For additional information regarding the Gaussian system of programs, please contact us at the address, telephone numbers (voice or facsimile), or electronic mail given below. *------------------------*------------------------*-----------------------* | David J. 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From ccl@www.ccl.net Wed Feb 19 15:39:18 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA07330; Wed, 19 Feb 1997 14:38:39 -0500 (EST) Received: from cliff.acs.oakland.edu for bbesler@ouchem.chem.oakland.edu by bedrock.ccl.net (8.8.3/950822.1) id OAA19244; Wed, 19 Feb 1997 14:37:59 -0500 (EST) Received: from ouchem.chem.oakland.edu (ouchem.chem.oakland.edu [141.210.108.5]) by cliff.acs.oakland.edu (8.8.5/8.7.3) with SMTP id OAA31481 for ; Wed, 19 Feb 1997 14:38:11 -0500 (EST) Received: by ouchem.chem.oakland.edu; id AA18198; Wed, 19 Feb 1997 13:54:16 -0500 From: "Brent H. Besler" Message-Id: <9702191854.AA18198@ouchem.chem.oakland.edu> Subject: Pentium Pro 200 vs. Pentium 200 To: chemistry@ccl.net Date: Wed, 19 Feb 1997 13:54:16 -0500 (EST) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit The Pentium Pro series of CPU's executes floating point instructions more efficiently (in fewer clock cycles) than the corresponding speed Pentium. The Pro vs. regular Pentium difference is greater with floating point than integer or compare instructions. If you are looking to buy a computer for ab intio QM calculations, get a Pentium Pro. I believe that running the Linux version of Gaussian will give you the best throughput. Getting an Ultra-Wide SCSI disk will help also. Some types of post-SCF calculations are heavily I/O bound. From jkl@ccl.net Wed Feb 19 15:40:23 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id OAA07374; Wed, 19 Feb 1997 14:45:46 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.3/950822.1) id OAA19460; Wed, 19 Feb 1997 14:45:45 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id OAA01276; Wed, 19 Feb 1997 14:45:45 -0500 (EST) Date: Wed, 19 Feb 1997 14:45:45 -0500 (EST) Message-Id: <199702191945.OAA01276@krakow.ccl.net> To: chemistry@www.ccl.net Subject: 97.04.28-29 Solid And Solution Phase Combinatorial Synthesis Cc: jkl@ccl.net Solid And Solution Phase Combinatorial Synthesis An In-Depth, Comparative Evaluation of Both Solid And Solution Phase Techniques Small Molecule Synthesis Of Mixtures & Solid Compounds Encoding & Deconvoluting & Screening Methods Small Molecule Synthesis of Single Compounds Compound Characterization & Analysis Assaying Purity & Structural Identity Automated Synthesis Synthesis & Post-Synthesis Informatics Automated Purification Methods Reagent Preparation & Sample Processing Sample Registration, Tracking & Structure Retrieval April 28-29, 1997 The Crowne Plaza, New Orleans New Orleans, LA [Attend The Annual "Jazz in Heritage Festival", April 24-27 Register Early!] Program ======= Monday, April 28, 1997 7:45 Registration and Continental Breakfast 8:40 Chair's Opening Remarks Applications Of Solid And Solution Phase Combinatorial Synthesis In Drug Discovery David M. Floyd, Ph.D. Vice President of Discovery Chemistry BRISTOL MYERS SQUIBB SMALL MOLECULE SYNTHESIS Of MIXTURES 9:00 Heterocycles For Lead Generation -Novel structural elements -Variable ring size -Variable flexibility -Natural product-like with systematic synthesis -Solid phase synthesis; automated David Mendel, Ph.D. Senior Organic Chemist LILLY RESEARCH LABORATORIES 9:35 Solution Phase Combinatorial Chemistry: Discovery Of Linear And Cyclic Polyamines With Potent Antibacterial Activity By Solution Phase Simultaneous Addition Of Functionalities -Isis has invented a unique combinatorial chemistry composed of tertiary nitrogen and heterocyclic scaffolds -Isis builds its libraries by a proprietary "solution phase, simultaneous addition of functionalities (SPSAF)" approach -Libraries generated are of low molecular weight, diverse, information rich and present various levels of constraint (linear, cyclic, spherical shapes) -Versatile synthetic methodologies allow a variety of scaffolds (footprints) to be rapidly prepared -Extensive libraries from libraries methodologies have been developed -Libraries can be rapidly prepared (less than 5 days) in 250-1000 mg. quantities -Methodologies to selectively target RNA motifs with cationic, constrained tertiary nitrogen scaffolds are in progress -Libraries are single compounds from linear and cyclic tertiary nitrogen scaffolds exhibit potent antibacterial activity P. Dan Cook, Ph.D. Vice President of Chemistry ISIS PHARMACEUTICALS, INC. 10:10 Synthesis On Soluble Polymers: Liquid Phase Parallel Synthesis Of Chemical Libraries -The "Liquid Phase Parallel Synthesis" combines strategic features of both solid phase synthesis and solution phase synthesis -This method uses a supporting polymer (polyethylene glycol) that is soluble in the reaction media and the polymer can be precipitated selectively for isolation and purification purposes -Excess reagents and byproducts were removed by simple filtration -This technology allows reactions to be followed by NMR and TLC -The use of PEG resin as a soluble support for the synthesis of small organic molecules is demonstrated by the synthesis of several chemical libraries Soan Cheng, Ph.D. Senior Research Chemist COMBICHEM, INC. 10:45 Coffee & Tea ENCODING & DECONVOLUTION METHODS 11:10 Encoded Combinatorial Library Directed Toward The Discovery Of Aspartyl Protease Inhibitors -Design, synthesis and encoding -Screening against two aspartyl protease enzymes -Decoding of active components Theodore O. Johnson, Ph.D. Research Scientist PHARMACOPEIA, INC. 11:45 Synthesis And Deconvolution Methods For Mixture-Based Heterocyclic Combinatorial Libraries -The synthesis of many complex heterocycles has been achieved on solid phase -Synthesis of mixtures of these heterocycles by the "split and recombine" method greatly enhances the efficiency of the organic chemist -Screening libraries of heterocycles as organized mixtures is very efficient and does not necessitate a high-throughput assay -Active compounds are identified by iterative deconvolution or PositionalScan methods Michael C. Griffith, Ph.D. Senior Research Chemist HOUGHTON PHARMACEUTICALS, INC. 12:20 Luncheon For Speakers And Attendees 1:50 Radiofrequency Encoding As A Tool In The Synthesis Of Organic Compound Libraries: Combining The Advantages Of Parallel And Split-Pool Synthesis -Radiofrequency memory chip technology -Encoding orthogonal to chemical synthesis -Synthesis of 102-104 discrete compounds in 5-10 mg amounts -Automated microreactor handling using the AccusortTM split approach A. W. Czarnik, Ph.D. Senior Director, Chemistry IRORI QUANTUM MICROCHEMISTRY 2:25 Adventures In Screening: To Mix Or Not To Mix...Strategies And Experiences -Making and screening mixtures from single compound libraries -Synthesising non-encoded combinatorial mixtures for lead discovery -Deconvolution strategies -Single compound combinatorial synthesis for lead optimization Alex Harris, Ph.D. Director, Biochemical Pharmacology CHIRON CORPORATION SMALL MOLECULE SYNTHESIS Of SINGLE COMPOUNDS 3:00 Manual And Automated Parallel Synthesis Of Individual Compounds At Affymax -Manual and automated parallel synthesis -Application for chemical library development -Drug discovery -Development of instrumentation for parallel synthesis Valery Antonenko, Ph.D. Senior Scientist and Group Leader, High-Throughput Parallel Organic Synthesis AFFYMAX RESEARCH INSTITUTE 3:35 Coffee & Tea 3:55 Structure-Directed Parallel Unit Synthesis For Lead Generation & Optimization Joseph C. Hogan, Ph.D. Chairman and Chief Scientific Officer ARQULE, INC. METHODS FOR COMPOUND CHARACTERIZATION & ANALYSIS 4:30 A Fully Automated Mass Spectrometry-Based System For The Rapid Analysis And Purification Of Combinatorial Libraries -Fast HPLC/MS analyses achieved in 5 minutes -Comparative performance of chromatographic supports for compound separations -Fully automated purity assessment (UV and TIC) and data processing using AppleScriptsTM -Purification based on "one-sample-one-tube" format, using mass spectrometer and AppleScriptingTM to trigger fraction collection -Unattended "batch" purifications (i.e. 50 samples/instrument/night) at 10-50mg level Daniel B. Kassel, Ph.D. Director, Analytical Chemistry COMBICHEM, INC. 5:05 Chair's Closing Remarks Followed by Wine & Cheese Reception 7:30 Join your colleagues at New Orleans famous Antoine's for dinner tonight! The meal affords a great opportunity to unwind in a casual atmosphere after the first day's presentations and get to better know your fellow attendees. Three courses will be offered and four wines tasted. Price per person is $65, all inclusive. Transportation will be provided to and from the Restaurant. Please check the box on the back page registration form if you would like to join us! Tuesday, April 29, 1997 7:45 Continental Breakfast 8:30 Chairs's Recap Of Day One David M. Floyd, Ph.D. BRISTOL-MYERS SQUIBB PRI METHODS FOR COMPOUND CHARACTERIZATION & ANALYSIS (Continued) 8:40 Useful Methods To Monitor Solid Phase Reactions -Examples of common "wet chemical" tools -Analysis after cleavage from resin: pros and cons -Spectroscopic methods applied to compounds still attached to resin with a focus on IR and NMR -Examples and case histories of reaction monitoring James R. Wareing, Ph.D. Senior Fellow and Head of Combinatorial Chemistry SANDOZ, INC. 9:15 Applications Of Capillary Electrophoresis To The Analysis Of Combinatorial Mixtures -Capillary Electrophoresis -Affinity capillary electrophoresis coupled to mass spectrometry -Electrospray ionization mass spectrometry -HPLC mass spectrometry -High resolution mass spectrometry Paul Vouros, Ph.D. Bradstreet Professor of Chemistry NORTHEASTERN UNIVERSITY 9:50 The Use Of Evaporative Light Scattering In Quality Control Of Combinatorial Libraries Cheryl Garr, Ph.D. Project Manager, Synthetic and Combinatorial Chemistry PANLABS, Inc. 10:25 Coffee & Tea AUTOMATION 10:45 Applications Of Automated Synthesis In Combinatorial Chemistry -Strategies for automated combinatorial chemistry -Automation of reagent delivery -Automated workstation approach to synthesis -Development and integration of automated quality control -Data management and compound tracking Martin A. Murphy, Ph.D. Research Scientist III AMGEN, INC. 11:20 Automated Technologies For The Handling And Preparation Of Reagents And Formulation Reactants For Combinatorial Synthesis -Setup and labeling of storage containers -Reagent preparation and formulation -Inert storage and container handling -Liquid transfer techniques of reagents and reactants -Data management and spatial address in an automated system Brian Lightbody Vice President Drug Discovery Business Development ZYMARK CORPORATION 12:00 Luncheon For Speakers And Attendees AUTOMATION (Continued) 1:20 New Approaches For Solid And Liquid Material Handling At Glaxo-Wellcome -Customizing solid sample handling -Automating liquid handling -Barcoding -Solid and liquid inventory systems -Liquid storage -Future enhancements Brenda Johnson Ray Supervisor of Chemical Information Services GLAXO WELLCOME, INC. SYNTHESIS & POST-SYNTHESIS INFORMATICS 1:55 Computational Adventures In The Experimental World: Pre- And Post-Synthesis Instrument Interface Edward P. Jaeger, Ph.D. Senior Director 3-DIMENSIONAL PHARMACEUTICALS, INC. 2:30 Information Management And Combinatorial Chemistry: Reagent Tracking, Sample Registration And Structure Retrieval Maurizio Bronzetti, Ph.D. Senior Scientist, Chemistry Solutions MDL INFORMATION SYSTEMS, INC. AUTOMATED PURIFICATION METHODS 3:05 Preparative HPLC In Automated Synthesis -Rapid high-throughput preparative liquid chromatography -Column dimensions and particle size to optimize rapid analysis without loss of resolution -Autoinjection and multiple collectors for queuing capabilities -User-friendly interface to widen the user base Marion G. Young, Ph.D. Senior Research Scientist BRISTOL-MYERS SQUIBB PRI 3:40 Automated Parallel Purification Methods The generation of high quality products from combinatorial chemistry programs requires high-throughput methods for post-synthetic operations including workup, isolation, purification, and analysis. The following tools have been integrated in our laboratories to provide methods for workup, isolation, and purification: -Parallel processing -Robotic automation -Phase separation technology for liquid-liquid extraction -Solid phase extraction for product purification Sheila H. DeWitt, Ph.D. Vice President, Technical Development DIVERSOMERR TECHNOLOGIES, INC. & PARKE-DAVIS PHARMACEUTICAL RESEARCH 4:15 Chair's Closing Remarks WHO SHOULD ATTEND Pharmaceutical, Biotech and Academic Research Chemists: -Medicinal Chemists -Organic Chemists -Synthetic Chemists -Structural Chemists -Licensing PAYMENTS: The conference registration fee is $995. This includes all breakfasts, lunches, refreshments, receptions and the conference documentation workbook. Payments may be made by company check, American Express, Visa, MasterCard or Diner's Club. Please make checks payable to Strategic Research Institute, L.P. and be sure to write the registrant's name on the face of the check along with the conference code CS110. PAYMENTS MUST BE RECEIVED TEN (10) BUSINESS DAYS PRIOR TO THE CONFERENCE. Discounts: Advance Registration Drawing: Register by February 3 and your name will be entered into a drawing for a complementary pass to attend the Conference Academic Discount: The conference registration fee for full-time academic and government is $695 Poster Session We encourage attendees to display scientific work during the conference; please contact Mark Alexay at 800-599-4950, extention 251. Poster board dimensions are 6' X 4'. Registration fees are as stipulated above. You may submit an abstract for inclusion in the documentation book until April 1, 1997. The session will be limited to 10 posters. Hotel Accommodations: We have reserved a limited block of rooms with the hotel at a special discounted rate for our attendees. To secure your accommodations, please contact the hotel at least four weeks in advance and specify that you are a Strategic Research Institute conference attendee. The "rack" room rate at the Crown Plaza during the "Jazz In Heritage Festival" is $226.95. The SRI discounted rate is $135. PLEASE BOOK YOUR ROOM BEFORE FEBRUARY 28 TO BE ASSURED OF ROOM AVAILABILITY AT THIS RATE Venue: The Crowne Plaza, New Orleans 333 Powdras St. New Orleans, LA 70130 ph: 504-525-9444 fax: 504-581-7179 Travel Discounts: To take advantage of preferred airfares, please call the Business Travel Buying Group reservations center at 1-800-327-8728 and identify yourself as a Strategic Research Institute attendee/speaker. Cancellations: All cancellations will be subject to a $227 administration fee. n order to receive a prompt refund, your notice of cancellation must be received in writing (by letter or fax) five (5) business days prior to the conference. We regret refunds will not be issued after this date. The registration may be transferred to you or another member of your organization for any Strategic Research Institute conference during the next twelve months. If you plan to send a substitute in your place, please notify us as soon as possible so that materials and preparations can be made. In the event of a conference cancellation, Strategic Research Institute assumes no liability for non-refundable transportation costs, hotel accommodations or additional costs incurred by registrants. Dear Colleague: I hope you will be able to join us for an exciting and informative conference on Solid & Solution Phase Combinatorial Synthesis in New Orleans, LA on April 28-29, 1997. This is a "nuts & bolts", interdisciplinary meeting organized to provide the pharmaceutical chemist an in-depth analysis of both solid and solution phase methods and techniques for the synthesis, analysis and evaluation of combinatorial libraries. The conference is designed to enable you to do a side-by-side comparison of a variety of combinatorial techniques currently utlized for drug discovery and to explore some of the emerging techniques in this rapidly evolving field. Each section is carefully designed to take you through the steps involved in automated high-throughput synthesis and to highlight the challenges that are yet to be overcome. The meeting is set up to maximize your opportunity to compare and contrast the relative merits of the available methods in terms of your own research needs. Some of the highlights include: -Small Molecule Synthesis of Mixtures -Encoding and Deconvolution Methods -Small Molecule Synthesis of Single Compounds -Methods for Compound Characterization And Analysis -Automation -Synthesis And Post-Synthesis Informatics -Automated Purification Methods You are also cordially invited to attend the optional wine-tasting dinner at New Orleans famous Antoine's Restaurant on April 28 after the first day's presentations. The dinner is organized to promote greater after hours social interaction among participants in a casual atmosphere - it should be a lot of fun! Please register by March 21 as the private dining room will have limited capacity. To reserve your place at the conference, please complete the registration form on the back of the brochure and fax it to the sponsor, Strategic Research Institute, at 212-302-9850. You may also register by phone at 800-599-4950 (212-302-1800 outside the USA), by E-mail at info@srinstitute.com or send the form to: SRI, 500 Fifth Ave., 11th floor, New York, NY. 10110. I look forward to meeting you, or seeing you again, on April 28. Sincerely, David M. Floyd, Ph.D. Vice President of Discovery Chemistry Bristol-Myers Squibb PRI Conference Chairman David M. Floyd, Ph.D. Bristol-Myers Squibb PRI Conference Faculty Daniel B. Kassel, Ph.D. CombiChem, Inc. David Mendel, Ph.D. Lilly Research Laboratories Joseph C. Hogan, Jr. ArQule, Inc. Valery Antonenko, Ph.D. Affymax Research Institute Theodore O. Johnson, Ph.D. Pharmacopeia, Inc. Marian G. Young, Ph.D. Bristol-Myers Squibb PRI Cheryl Garr, Ph.D. Panlabs, Inc. A. W. Czarnik, Ph.D. IRORI Quantum Microchemistry Sheila H. DeWitt, Ph.D. DIVERSOMERR & Parke-Davis Pharmaceutical Research Martin A. Murphy, Ph.D. Amgen, Inc. Alex Harris, Ph.D. Chiron Corporation Brian G. Lightbody Zymark Corporation Brenda Johnson Ray Glaxo Wellcome, Inc. Edward P. Jaeger, Ph.D. 3-Dimensional Pharmaceuticals, Inc. Paul Vouros, Ph.D. Northeastern University James Wareing, Ph.D. Sandoz Maurizio Bronzetti, Ph.D. MDL Information Systems, Inc. Michael C. Griffith, Ph.D. Houghton Pharmaceuticals, Inc. P. Dan Cook, Ph.D. Isis Pharmaceuticals, Inc. Soan Cheng, Ph.D. CombiChem, Inc.