From owner-molreps@hgmp.mrc.ac.uk Wed Jan 12 14:49:56 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 4B48B17B61; Wed, 12 Jan 2000 14:49:55 +0000 (GMT) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 762C217AA3; Wed, 12 Jan 2000 14:49:53 +0000 (GMT) To: nobody@net.bio.net X-Really-To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Bob Snyder Subject: ACS in SF: Chemical Information in the 21st Century Date: Tue, 11 Jan 2000 17:02:33 -0800 Organization: MRC Human Genome Mapping Project Resource Centre Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502432562@shepherd.mdli.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk I would like to bring to your attention a very interesting session coming up at the ACS national meeting in San Francisco. The session will bring together executive industry leaders in cheminformatics to present their high-level views on where chemical information is heading. In addition, there will be a panel discussion with all the speakers to allow open questions from the audience. This is your chance to ask questions from individual speakers or from the panel. The session will take place on Monday morning (March 27, 2000) and is sponsored by the Division of Chemical Information (CINF). Please refer to the final schedule for location. Hope to see you there. Bob Snyder ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ------------ Chemical Information in the 21st Century R. Snyder, Organizer, Presiding 8:00 - Introductory Remarks. 8:05 - 12. Moving toward a new digital environment. R. J. Massie (Chemical Abstracts Service) 8:35 - 13. Journal publishing at the ACS in the second millennium. R. E. Youngen, L. R. Garson, S. Barclay (ACS Publications) 9:05 - 14. Managing and Utilizing Chemical/Biological Data in the Age of Combinatorial Chemistry/High Throughput Screening. J. J. Baldwin (Pharmacopeia/MSI) 9:35 - 15. The Evolution from Journal Article to Knowledge Base. P. Jackson (Elsevier Science) 10:05 - 16. Information Management as a Platform Supporting Pharmaceutical Discovery. J. P. McAlister (Tripos) 10:35 - 17. Mining the Discovery Data Mountain. D. Jackson (Oxford Molecular Group) 11:05 - 18. The Discovery Informatics Framework: delivering the integration promise. P. Rougeau (MDL Information Systems) 11:35 - 19. Panel Discussion. R. W. 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 Mon Jan 24 18:59:10 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 97F3717A83; Mon, 24 Jan 2000 18:59:09 +0000 (GMT) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 59EEA17A5E; Mon, 24 Jan 2000 18:59:08 +0000 (GMT) To: nobody@net.bio.net X-Really-To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: "Dr. Wendy A. Warr" Subject: CSA Trust seeks award applicants Date: 24 Jan 2000 18:51:07 -0000 Organization: MRC Human Genome Mapping Project Resource Centre Message-ID: <3888AFDA.155EA3CE@warr.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk Please do forgive duplicate postings. The Trust wants the maximum publicity for this good cause. Please hit the delete button now if you do not want to apply for research funding and all your colleagues are equally uninterested. CHEMICAL STRUCTURE ASSOCIATION TRUST - YEAR 2000 AWARD The Chemical Structure Association Trust is an internationally recognised Trust established to promote education, research or development in the area of systems and methods for the storage, processing and retrieval of information about chemical structures, reactions and compounds. Applications are invited for the Year 2000 Chemical Structure Association Trust Award. The Trust is offering an Award of up to two thousand pounds sterling for the best applicant seeking funds for education or research in chemical information. Anyone working in the field of chemical information research can apply and application can be made for funds to attend a relevant conference, for travel (e.g. to collaborate with another research group) or for hardware or software to assist with the research project. The award is unlikely to be given exclusively for hardware and software. The application should include: 1. A statement of academic qualifications 2. Details of relevant work and a statement of research recently completed by the applicant 3. The purpose for which the award is required. The clarity and relevance of this statement will be crucial in the evaluation of the applicants 4. Letters from two academic references to support the application. Award winners are expected to write a short report, within one year of receiving the money, giving details of how the money was spent. The Trust has previously supported the continuation of research studies in biomedical interactions including molecular recognition processes and drug design; a novel combination of reaction indexing and synthesis planning; clustering of chemical structures for property prediction; and investigation of reaction mechanisms. The work of younger scientists in developing countries has also been made possible in conjunction with some of the awards. Recent award winners, and their areas of research, are as follows: - Marina Molchanova, Zelinsky Institute of Organic Chemistry, Moscow (use graph theoretical and combinatorial algorithms in structure generation) - Weifan Zheng, University of North Carolina (QSAR and combinatorial chemistry) - Aniko Simon, University of Leeds (chemical literature data extraction) - Eugene Babaev, Moscow State University (computer-assisted synthesis) - Gareth Jones, University of Sheffield (for presentation of paper on genetic algorithms at an ACS National Meeting) - Vladimir Kvasnicka, Slovak Technical University (neural networks for prediction of physiochemical properties) - Rainer Herges, University of Erlangen-Nuernberg (reaction databases and quantum chemistry) Applications must be submitted by 30 April 2000, preferably by e-mail, to the Chairman of the Awards sub-committee, Professor Michael Lynch, at: Michael F Lynch Any postal applications should be sent to: Dr Clive Weeks Secretary of the Chemical Structure Association Trust 39 Rounton Road Church Crookham Fleet, Hants GU13 0JH UK The Award will be presented at the International Chemical Information Meeting in Annecy in October. -- 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 Mon Jan 24 19:02:24 2000 Return-Path: Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 110) id 79DAF17AAB; Mon, 24 Jan 2000 19:02:24 +0000 (GMT) Received: by mercury.hgmp.mrc.ac.uk (Postfix, from userid 1) id 5960817A83; Mon, 24 Jan 2000 19:02:23 +0000 (GMT) To: nobody@net.bio.net X-Really-To: molreps@net.bio.net Newsgroups: bionet.molecules.repertoires From: Guenter Grethe Subject: Call for Papers for Pacifichem (Symposium #175, Use of Chemical Information in Date: 24 Jan 2000 18:48:50 -0000 Organization: MRC Human Genome Mapping Project Resource Centre Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502F33B4A@shepherd.mdli.com> Sender: owner-molreps@hgmp.mrc.ac.uk Precedence: bulk The following Call for Papers has been listed on several servers; we 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 to the Congress Secretariat at ACS by April 3, 2000, for paper versions, or April 14 electronically. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Paper forms can be obtained by contacting the Congress Secretariat at Pacifichem Congress Secretariat American Chemical Society 1155-16th S., N.W. Washington, DC 20036, USA e-mail: pacifichem@acs.org To encourage attendance at the congress by young chemistry professionals from developing countries that border the Pacific Ocean, the sponsoring societies of Pacifichem 2000 are making available up to 40 grants of $1,000 (U.S.) plus complimentary registration to assist with travel and attendance costs. Details about the scholarship are to be found on the congress web site. 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 will address issues important to the various areas of reaction information management, such as synthesis planning, reaction retrieval and prediction, reagent selection, integrated web-based information, information needs in combinatorial chemistry 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 ---