From owner-molreps@hgmp.mrc.ac.uk Mon Apr 3 10:24:26 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id B08F417ABF; Mon, 3 Apr 2000 10:24:25 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 7FED817AA2; Mon, 3 Apr 2000 10:24:24 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires Message-ID: <38E48D1E.F60EBC9A@mclink.it> Date: Fri, 31 Mar 2000 13:34:01 +0200 From: Franco Felici Reply-To: felici@mclink.it Subject: Anti-idiotypes and Mimotopes in Vaccine Development Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk ***If you have seen this from other lists, we apologise for multiple postings.*** Mimicking and reproducing antigenic properties of toxic molecules, difficult to purify and/or weakly immunogenic, is of great interest in vaccine development. Several experts in this field will present their ideas, values, experiences and proposals at the meeting "Anti-idiotypes and Mimotopes in Vaccine Development", that will be held in Vibo Valentia (Southern Italy) on May 17-19, 2000. If interested, please visit the meeting web site for further information: http://www.eniware.it/mimotopes Thank you for your attention, G. Teti and F. Felici From owner-molreps@hgmp.mrc.ac.uk Wed Apr 5 14:38:39 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 7ECA317A75; Wed, 5 Apr 2000 14:38:38 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id DB8B917A5E; Wed, 5 Apr 2000 14:38:35 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Steve Heller Subject: IUPAC Chemical Identifier Project (IChIP) Date: 3 Apr 2000 10:45:48 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk April 2, 2000 IUPAC Chemical Identifier Project (IChIP) The initial meeting of the IUPAC Strategy Round Table: Representation of Molecular Structure: Nomenclature and Its Alternatives, was held on March 10-11, 2000 at the National Academy of Sciences in Washington DC. As noted in the minutes (see below) from that meeting, the group agreed to study the feasibility of creating an IUPAC chemical identifier. Steve Heller and Steve Stein (NIST) were asked to coordinate this task and provide a feasibility report to the IUPAC Secretariat including a potential plan of action by the fall of 2000. This message is being sent to attendees of the meeting, as well as a wide audience of chemists, information specialists, and others to solicit comments and suggestions concerning technical issues involved in developing a standard unique digital representation of chemical structures. Steve Stein and I would appreciate a response from you by 1 May 2000. At this initial stage, we are particularly concerned with the representation of well-defined covalently-bonded molecules. Please feel free to pass this information on to any colleague you believe would be interested in this project. A variety of methods have been proposed for deriving a unique digital "name" from a defined chemical structure. We wish to begin by collecting and comparing available methods that may be applied to this task along with known deficiencies and other technical concerns. Specifically, we wish to consider the pros and cons of various chemical structure normalization rules (e.g., tautomerization, aromatization, etc.) and related issues along with available "canonicalization" schemes leading to a creation of a unique digital "name". In addition, we wish to consider any standards that may be needed for structure entry to ensure unambiguous name by any structure-drawing package. Finally, complete specification of a single chemical substance will require additional qualifiers, including stereochemistry, geometrical configuration, chemical state, charge, electronic state, etc. We expect to include these as pre-defined fields separable from the basic connectivity information. It is intended that the rules leading to the formulation of a unique digital representation from a chemical structure will be openly available and capable of being extended to a wider range of chemical structures, including, for example, organometallic compounds, polymers, incompletely-defined structures and compound classes. Steve Heller/Steve Stein ------------ IUPAC - Summary of report the the IUAPC Executive Committee - San Francisco, CA March 24-25, 2000 The IUPAC Executive Committee approved the formation of an ad hoc Committee on Chemical Identity and Nomenclature Systems, with Dr. Alan McNaught as Chairman. The CCINS will be responsible for developing systems for conventional and computer-based chemical nomenclature; cooperating with the four nomenclature Commissions (until the end of 2001); coordinating interdisciplinary activities in the nomenclature field; and recommending to the Bureau long-range strategy on chemical nomenclature. It is expected that this body will provide the long-term central planning, management and coordination of chemical nomenclature that would otherwise be lost when the Commissions are discontinued at the end of 2001. The Executive Committee also approved a feasibility study of the Chemical Identifier project, to be managed by the CCINS. Chemical Identifier A proposal by Dr. Stephen Heller for a major new IUPAC initiative was extensively discussed and clarified during the IUPAC Nomenclature Round Table. Framed initially in terms of an "IUPAC chemical registry system," the proposal was recast as a "chemical identifier" - a meaningful alphanumeric text string that can uniquely identify a chemical compound and facilitate its handling in computer databases. This code would be the equivalent of an IUPAC systematic name but would be designed to be easily used by computers. The Identifier could also include other information about the specific substance in question. There are several issues to be resolved as indicated below. The participants recommended that the feasibility of the project and resolution of these issues be carried out as soon as possible by representatives of a wide range of interested parties. Drs. Heller and Stein (NIST) were asked to recommend a list of individuals and groups that should be consulted initially and to propose a framework for addressing the issues. The aim of the IUPAC Chemical Identifier (IChI) Project is to establish a unique label, the IUPAC Chemical Identifier (IChI), which would be a non-proprietary identifier for chemical substances that could be used in printed and electronic data sources thus enabling easier linking of diverse data compilations. IChI will not require the establishment of a registry system. Unlike the CAS Registry System, it will not depend on the existence of a database of unique substance records to establish the next available sequence number for any new chemical substance being assigned an IChI. It will use a, yet to be defined, set of IUPAC structure conventions, and rules for normalisation and canonicalisation of the structure representation to establish the unique label. It will thus enable an automatic conversion of a graphical representation of a chemical substance into the unique IChI label which can be performed anywhere in the world and which could be built into desktop chemical structure drawing packages (such as ChemDraw, ISIS/Draw, etc.) and online chemical structure drawing applets (such as ACD/Draw). The brainstorming session after the IUPAC Strategy Round Table in Washington suggested a number of mutually incompatible attributes for IChI: 1. It should be short and easily usable by humans and contain a check digit which could detect typing errors such as transposition of characters (as in the CAS Registry number) 2. It should be fully reversible (i.e., a computer should be able to convert IChI back into a structure representation which can be displayed) which is likely to result in a representation too long to be used by humans 3. It should contain intelligence (i.e., it should group families of salts, stereo isomers, etc.) and thus be a type of classification system. Consensus needs to be obtained by the working group set up to investigate the feasibility of the project [or imposed by IUPAC management] before the IChI project can proceed to establish working groups to look at structure conventions and the rules for normalisation and canonicalisation. The process flows from input by a chemist of a structure, using drawing software, to the creation of the Identifier. IUPAC would define three aspects of this process: the rules for drawing a structure, the form of the in-memory representation of the structure diagram, and the mathematical algorithm for converting the in memory representation to a text string, the Identifier. The steps to convert from the drawn structure to the machine representation, normalization and canonicalization, would be done by vendor developed software. This part of the process has been implemented by a number of software developers. The new aspect to be introduced by IUPAC would be a standard data table structure. The definition of a standard data table structure is necessary to allow the next step, the conversion of the data table to an alphanumeric text string. IUPAC would define the mathematical algorithm, the implementation of the algorithm would be left to interested software developers. The output from application of the algorithm would be the IUPAC Chemical Identifier. The process would be reversible if criterion 2 above is met, so that the Identifier could be used to recreate the machine representation. This would then allow either display of the structure or generation of the IUPAC name. The Identifier would thus serve as the computer equivalent of the IUPAC name for a molecule. This would facilitate searching the internet and labeling information in electronic documents with the name of the chemical substance in question. ---------------- Stephen R. Heller, Ph. D. Guest Researcher NIST/SRD, Mail Stop: 820/113 100 Bureau Drive 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA Phone: 301-975-3338 FAX: 301-926-0416 E-mail: steve@hellers.com WWW: www.hellers.com/~steve -------------------------------------------------- As a member of the Organizing Committee, I invite you to attend Chemistry & the Internet - ChemInt2000; September 23-26, 2000; Washington, DC. http://www.chemint.org --- From owner-molreps@hgmp.mrc.ac.uk Wed Apr 5 17:25:37 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id E4AF517ABC; Wed, 5 Apr 2000 17:25:36 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 28EBF17A6E; Wed, 5 Apr 2000 17:25:34 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Guenter Grethe Subject: Last Call for Papers - Pacifichem2000 Date: 5 Apr 2000 14:38:35 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502F33C93@shepherd.mdli.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk The following Call for Papers has been listed on several servers, I apologize for any duplication. CALL FOR PAPERS The 2000 International Chemical Congress of Pacific Basin Societies will take place in Honolulu, Hawaii, from December 14 - 19, 2000. The congress is cosponsored by the American Chemical Society , the Chemical Society of Japan, the Canadian Society for Chemistry, the New Zealand Institute of Chemistry and the Royal Australian Chemical Institute. Chemical Societies in the countries that border the Pacific Ocean will be Official Participating Organizations. Overall, 6,000 reports on current research and development will be presented in 179 symposia and in oral and poster general sessions in 10 topical areas. If previous congresses are any indication, this year's program should be highly interesting and attendance should be very large. You are invited to submit an abstract for a paper or poster to be considered for presentation at symposium #175 "Use of Chemical Information in Organic Synthesis", co-organized by Prof. Kimito Funatsu, Toyohashi University of Technology, Japan, Dr. David Winkler, CSRIO Division of Molecular Science, Australia, and Dr. Guenter Grethe, MDL Information Systems, Inc., USA. Abstracts of approximately 150 words must be submitted electronically to the Congress Secretariat at ACS by April 14. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Why is participation in this symposium essential for synthetic chemists and information specialists? During the last two decades various programs and databases, large comprehensive and smaller thematic ones, covering a broad range of synthetic chemistry, have been developed to assist synthetic chemists with their tasks. Additionally, these databases have the potential to serve as a rich source for extracting data into knowledge bases for reaction planning and reaction prediction programs. Speakers at the symposium including Prof. K. Funatsu (Japan), Prof. J. Gasteiger (Germany), Prof. S. Hanessian (Canada), Prof. P. Johnson (UK), Dr. E. Zass (Switzerland) and other experts in their respective fields will address issues important to the various areas of reaction information management. These include such topics as synthesis planning, reaction retrieval and prediction, reagent selection, integrated web-based information, information needs in combinatorial chemistry, database generation and management, and other related topics. Emphasis of the symposium will be on the integration of various programs and data from multiple sources to simulate the working habits of synthetic chemists in gathering necessary information, thereby generating an environment in which they will use electronic tools comfortably and efficiently - the synthetic workbench of the future. Papers describing the use of the various tools and information sources available to synthetic chemists and information specialists alike are solicited. Presentations for contributed papers will be restricted to 25 minutes, including 5 minutes for Q & A.. Following is a description of some of the topics we hope to cover in the symposium: Reaction retrieval Retrieval of relevant information from existing databases to plan the synthesis of discrete compounds or libraries and to search for applicable methodologies and efficient functional group transformations is the most frequently used and therefore the most important part of any reaction information system. Presentations on available systems and associated applications to facilitate their use, the contents of available reaction databases, efficient management of large datasets, such as classification, post-search tools to manage large hitlists and other retrieval related topics are invited. Reaction prediction Reaction prediction plays an important role in synthesis, particularly in process development and combinatorial chemistry. Presentations addressing the use of available programs and the generation of knowledge bases from reaction databases to assist in the validation of reaction proposals in the planning process will be part of the symposium. Other topics for discussion are applications of methodologies to use physico-chemical parameters in predicting the outcome of reactions and the importance of functional group perception and their dependency on reaction conditions as criteria for reagent selection and automated synthesis. Synthesis planning Synthesis planning is experiencing rejuvenation, largely due to developments in combinatorial chemistry. Emphasis of programs has shifted from planning syntheses of complex molecules to generating efficient and economic preparations of libraries of compounds, frequently involving the use of solid-phase methodology. We invite speakers to discuss progress made in this important area as well as talk about validation procedures used in the planning process and methods to select viable starting materials. Combinatorial chemistry Combinatorial synthesis continues to have an immense impact on the developments in managing chemical information. Finding the most relevant methodologies, planning a library, and selecting the most viable reagents and solid supports are some of the important tasks to be carried out by the synthetic chemist. Presentations on these topics as well as discussions about the utilization of available information for automated synthesis and effective data management are desirable. Electronic workbench The future and success of using electronic information in synthesis is heavily dependent on the smooth integration of the required tools in an electronic workbench through friendly graphical interfaces and smooth operations. To guarantee good results, the workbench must provide easy access to large amounts of data in diversified databases - online and inhouse - and in electronic versions of the primary and secondary literature. The electronic labjournal must serve both as an archiving and registration tool. We are soliciting papers describing the use of any of these tools, particularly web-based applications. If you have any questions please contact any of the organizers at the addresses shown below: Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (+1) 510-357-2222, ext. 1430 (voice) (+1) 510-614-3616 (fax) guenter@mdli.com Prof. Kimito Funatsu Department of Knowledge-Based Information Engineering Toyohashi University of Technology Tempaku, Toyohashi 441-8580 Japan (+81) 532-44-6879 (voice) (+81) 532-47-9315 (fax) funatsu@tutkie.tut.ac.jp Dr. David A. Winkler CSIRO Molecular Science Private Bag, Clayton South MDC 3169 Australia (+61) 3-9545-2477 (voice) (+61) 3-9545-2446 (fax) dave.winkler@mo9lsci.csiro.au --- From owner-molreps@hgmp.mrc.ac.uk Thu Apr 6 17:34:10 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 602DB17ADF; Thu, 6 Apr 2000 17:34:09 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id E2DF817A6F; Thu, 6 Apr 2000 17:34:07 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Bob Snyder Subject: Call for Papers for Fall ACS in Washington - Use of Toxicological Information in Date: 6 Apr 2000 10:14:27 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502432861@shepherd.mdli.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk CALL FOR PAPER --> Use of Toxicological Information in Drug Design You are invited to submit an abstract for a 30 minute presentation in Division of Chemical Information's (CINF) session on "Use of Toxicological Information in Drug Design" via the ACS OASys at: http://acs.confex.com/oasys.htm Toxicological information has become increasingly important during the development of new pharmaceuticals. Recent efforts have been directed towards shifting the toxicological evaluation of drug candidates earlier in the discovery process. Advancements have also been made in the area of modeling experimental toxicology information so that it may be applied to gain an understanding of the toxicological profile of novel compounds. This session will focus on: o sources of toxicological information o modeling toxicological information o use of in silico toxicological screening in high-throughput chemistry The deadline for submissions to OASys is April 17. The 220th ACS national meeting in Washington, D.C. will be held August 20-24, 2000. Information on the meeting can be found on the ACS web site at: http://www.acs.org/meetings/washington2000/. See you in Washington! Bob Snyder ------------------------------------- Robert W. Snyder, Ph.D. Director, Chemistry Marketing MDL Information Systems email: bobs@mdli.com telephone: 510-357-2222 Never stop searching. --- From owner-molreps@hgmp.mrc.ac.uk Thu Apr 6 17:35:28 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 9369E17ADF; Thu, 6 Apr 2000 17:35:27 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 4552717AD7; Thu, 6 Apr 2000 17:35:23 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Bob Clark Subject: DC ACS SYMPOSIUM: Computational ADME/Tox Date: 6 Apr 2000 10:16:12 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <38EB7311.30567B0B@tripos.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk One more coming up in DC. I apologize for multiple listings. Bob Clark **************************************************************************** ***Call for abstracts, Computational ADME/Tox*** Announcing a symposium on Computational ADME/Tox, to be held at the 220th ACS National Meeting in Washington DC, August 20-24, 2000. This symposium will focus on computational methods for predicting and assessing ADME/Tox properties of compounds produced in a drug discovery setting. Methods that have been shown to work effectively, and can be readily used in or adapted to a drug discovery setting are preferred. Virtual library construction and screening, virtual combinatorial filters, and synthesis prioritization tools are three examples of possible applications. Other novel approaches and applications are welcome. Graduate students are encouraged to contribute. Abstracts are due May 1, 2000, with electronic submittal recommended. To submit an abstract, go to: http://acs.confex.com/oasys.htm All abstracts will be screened by the symposium chairs. Abstracts not selected will be considered for the Computational Chemistry poster session. Co-Chairs: Matt Wessel Pfizer Central Research 860.715.5819 wesselmd@pfizer.com Bob Clark Tripos, Inc. 314.647.1099 bclark@tripos.com --- From owner-molreps@hgmp.mrc.ac.uk Thu Apr 6 17:37:25 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 69BBD17ADD; Thu, 6 Apr 2000 17:37:24 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 8D8AA17ACC; Thu, 6 Apr 2000 17:37:22 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Bob Clark Subject: DC ACS SYMPOSIUM: QSAR in vivo Date: 6 Apr 2000 10:18:37 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <38EB71AB.142738F7@tripos.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk Dear Diversifiers, Molecular diversity interfaces pretty direcly with high through-put screening (HTS), and a lot of primary and secondary evaluation related to HTS involves cell-based assays these days. Hence I thought this symposium might be of interest to members of this list. I apologize for multiple postings. Bob Clark ******************************************************************* SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS QSAR in vivo to be held at the American Chemical Society Meeting in Washington, DC August 20-24, 2000 Sponsored by the Division of Computers in Chemistry Theoretical treatments of quantitative structure/activity relationship (QSAR) analysis methods are generally statistical in nature, and so focus on very "clean" cell-free assays, usually involving highly purified enzymes. Many of the day-to-day applications of such methods, however, involve individual living cells, tissue culture or intact higher organisms. Biological processes such as cytotoxicity, secondary inhibitions, changes in the levels of non-target metabolites, uptake and metabolism can influence the results one obtains in such situations, which often necessitates changes in validation, interpretation, or methodology. This symposium will focus on practical ways of getting useful and reliable results out of such work, with primary emphases on case studies, anecdotal insights, and "tricks of the trade" rather than on spectacular statistics per se. The deadline for filing a full abstract is 1 May 2000, but it would be useful for scheduling if you could notify me of your intent to do so sooner. Please use OASys ( http://www.acs.org/meetings/abstract/absdown.html ) for abstract submission if at all possible. Otherwise, you can fill out the MS Word template provided there and e-mail it to me. --- From owner-molreps@hgmp.mrc.ac.uk Mon Apr 17 07:48:33 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 2E39A17A91; Mon, 17 Apr 2000 07:48:31 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id D710C17A66; Mon, 17 Apr 2000 07:48:29 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: mrc7@cam.ac.uk (Mike Clark) Subject: Therapeutic Antibody Homology Project Date: 13 Apr 2000 17:19:34 +0100 Organization: Cambridge University, Department of Pathology. Message-ID: Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk I've updated the antibodies pages on the Therapeutic Antibody Homology Project. The major changes are the inclusion of more data on the separate trials from Alexion Pharmaceuticals using their anti-C5 antibodies. You can see the table at http://www.path.cam.ac.uk/~mrc7/humanisation/antibodies.html Cheers, Mike -- o/ \\ // || ,_ o M.R. Clark, PhD. Division of Immunology <\__,\\ // __o || / /\, Cambridge University, Dept. Pathology "> || _`\<,_ // \\ \> | Tennis Court Rd., Cambridge CB2 1QP ` || (_)/ (_) // \\ \_ Tel.+44 1223 333705 Fax.+44 1223 333875 --- From owner-molreps@hgmp.mrc.ac.uk Mon Apr 17 17:12:42 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id C744B17B16; Mon, 17 Apr 2000 17:12:41 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id E3CFB17AEF; Mon, 17 Apr 2000 17:12:39 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: "Dr. Wendy A. Warr" Subject: Cheminformatics - supply and demand Date: 17 Apr 2000 15:19:15 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <38F0B1A5.85E1975E@warr.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk This message is posted to four lists. Please excuse duplicates. The full text of my presentation on "cheminformatics" and the shortage of skilled personnel in the discipline (a presentation given at an ACS COMP division symposium held in New Orleans in August 1999), is now available (FREE) in Warr Zone at http://www.warr.com/warrzone.htm The Contents list for the full report is at http://www.warr.com/norleans.html Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy@warr.com http://www.warr.com --- From owner-molreps@hgmp.mrc.ac.uk Thu Apr 20 15:39:29 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 00C2517AC3; Thu, 20 Apr 2000 15:39:28 +0100 (BST) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id B57E317AA8; Thu, 20 Apr 2000 15:39:27 +0100 (BST) To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Zaayenga - LRIG Subject: LRIG Mid Atlantic Combinatorial Chemistry meeting Date: 20 Apr 2000 15:31:53 +0100 Organization: BIOSCI/MRC Human Genome Mapping Project Resource Centre Message-ID: <4.3.2.20000419232309.00db0ba0@tekcel.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk The Laboratory Robot inatorial Chemistry Date: Thursday, May 4, 2000 Place: Coelacanth Chemical Corporation, 279 Princeton Hightstown Road, East Windsor, NJ Itinerary: Social Period - 4:30 to 6:00 PM Presentations - 6:00 to 9:00 PM Registration: Requested, not required. Pre-registering will allow us to more accurately gauge seating requirements and refreshment needs. Indicate names of attendees and company affiliation. Pre-register by email with or by phone at (732)302-1038. In order to speed sign-in at the meeting, please bring a business card to drop into the registration box. There will be a business card drawing for prizes which include LRIG rosewood pens and the book by Mark F. Russo entitled "Automating Science and Engineering Laboratories with Visual Basic". __________________________________________________________ Agenda: This meeting is focused on Combinatorial Chemistry and technologies. Members interested in presenting a poster are encouraged to do so. Open career positions at your company may be announced or posted. There is no registration or fee associated with this LRIG function. __________________________________________________________ Presentation: An Automated Synthesis Approach for Production of Lead Generation Compound Libraries Kia Motesharei, Technical Marketing Manager, Trega With large number of targets being generated through the recent advancements in genomics, in addition to higher throughput screening capabilities, the need for high quality drug-like molecules is ever increasing. Production of drug-like lead generation libraries possessing high diversity with high synthetic efficiently is challenging researchers involved in this field. Trega has developed a synthetic production procedure to allow for rapid of compounds. The two step process involving the combination of the simple yet robust "tea-bag" manual synthesis and the automated synthesis using custom robotics has enabled Treg quality compounds. Despite the fact that combinatorial chemistry is a relatively new field, the strategies for producing high quality libraries have recently changed considerably. Trega's approach in has advanced beyond providing diverse sets of compounds to also include a breath of additional physiochemical information about the compounds produced. Trega's strategy in producing high-value diverse libraries of drug-like small organic molecules, as well as, specific examples of libraries produced will be discussed. __________________________________________________________ Presentation: Successful Discovery of New Drug Leads with Large, Designed ECLiPS™ Combinatorial Libraries Peter Gund, Pharmacopeia Inc., Princeton NJ 08540 Pharmacopeia has surmounted a number of difficulties of working with large combinatorial libraries, finding potent and "drug-like" leads for various types of drug targets, while minimizing false positives and false negatives and extracting rich structure-activity information. Among the key components for this success: · ECLiPS™ technology, allowing the generation of high quality libraries containing over 6 million individual compounds in under 7 years · Careful quality control and optimization of the chemistry to ensure library quality · High-throughput informatics systems to support library design, registration, assay tracking, structure confirmation and follow-up studies · Computer-aided library design of diverse libraries with "drug-like" properties · Follow-up projects to turn "hits" into "leads" through design of "focused" ECLiPS and parallel libraries and discrete compounds using structure-based and SAR-based methods The presentation will describe some specific computer tools we have developed or obtained to support our library design and lead optimization efforts. _____________________________________ em for Automated Combinatorial Library Production Ping Du, Coelacanth Corporation The advent of automated combin the tracking of library planning, synthesis, analytical QC, compound sorting, replication, storage, and testing. To build a highly efficient library production line, we have developed an integrated information system as a foundation of the process. Central to the system is an Oracle chemical database, Coelabase, as the data center for all applications. Business rules are implemented as server objects and directly interact with Coelabase. Specific client applications use these business objects and interface with each step of the library production process. __________________________________________________________ Presentation: The Coelacanth Quality Control Process Debbie Galinis, Coelacanth Corporation The high-throughput analysis of several thousand compounds per week presents many challenges in respect to data generation, visualization, reporting, and archiving. A quality control process has been implemented that allows for an accelerated analysis rate while maintaining high quality. The analysis of building blocks, intermediates and pilot library compounds requires the design of robust chromatography methods. Data handling is a central issue that has been addressed by our integrated information system, Coelabase. An overview of the Coelacanth quality control process and the manner in which it drives the entire library production process will be discussed. __________________________________________________________ Presentation: Gandalf: A Web Based Approach to Managing Synthesis Automation Gandalf is a first generation process-oriented web application designed to lead a chemist step-by-step through the complete BMS automated synthesis process; from the initial picking of reagents through the registration of final products. Gandalf dramatically simplifies the process by configuring and coordinating several other synthesis management applications according to the user's choices. In addition mated synthesis data management tool, Gandalf simplifies the training procedure for chemists who a nthesis process. __________________________________________________________ Poster: Argonaut Technologies __________________________________________________________ Directions: From the New Jersey Turnpike: -Exit Turnpike at Exit #8 -Bear right after toll booth onto Route 33 East towards Freehold and 133 West. -Proceed to 2nd light (approximately 1 mile) and take jughandle onto route 133 West. -Take 133 to end (traffic light approximately 3.6 miles). -Proceed straight through light (crossing over route 571) and make first right off of Windsor Center Drive into parking lot. Enter the building through the double glass doors facing Route 571 (Princeton Hightstown Road). From Route 1: -Take Route 571 East off of route 1 in Princeton. -Proceed East on 571 towards West Windsor for 5-7 miles. -You will pass the facility on the right hand side just past the intersection of Old Trenton Road and Route 571. -Make a right at the next light onto Windsor Center Drive. -Make the first right off of Windsor Center Drive into the parking lot. Enter the building through the double glass doors facing Route 571 (Princeton Hightstown Road). From Route 130: -Turn onto Route 571 West Marked Princeton Hightstown Road. -Proceed approximately 2 miles passing McGraw Hill. -Go through the light for Windsor Center Drive and stay to your right. -Immediately following the light is a jughandle on your right for Windsor Center Drive. -Take jughandle and proceed to light. -Go straight through light (crossing over route 571) and make first right off of Windsor Center Drive into parking lot. Enter the building through the double glass doors facing Route 571 (Princeton Hightstown Road). From Garden state Parkway and Points North: Take Either 287 or GS Parkway south to the NJ Turnpike and follow directions from NJ Turnpike. From Pennsylvania and points South: Take Route 295 north to route 130 north and follow directions from route 1 tt at Forrestal Village on Route 1 - 609-452-7900. Hyatt in Princeton on Doral Forrestal on College Road off of Route 1 in Princeton - 609-452-7800. Holiday Inn on Route 1 in Princeton - 609-452-2400. Novotel on Route 1 in Princeton - 609-520-1200. __________________________________________________________ Visit The Laboratory Robotics Interest Group homepage at http://lab-robotics.org More info on this meeting at http://www.lab-robotics.org/Mid_Atlantic/meetings/0005.htm __________________________________________________________ Send mail to andy.zaayenga@lab-robotics.org with questions or comments about this email. Andy Zaayenga Secretary, The Laboratory Robotics Interest Group LRIG Home & Mid Atlantic Chapter 1730 West Circle Drive Martinsville, NJ 08836-2147 Tel: (732)302-1038 Fax: (508)464-7685 mailto:andy.zaayenga@lab-robotics.org web site: http://lab-robotics.org ---