- chemweb - imperial.ac.uk

Re: WebMolecules News - Dec 99
by Armel Le Bail 15 Dec '99

15 Dec '99

>December's Molecule >-------------------------------------------------------------- >Thalidomide >http://www.webmolecules.com/cgi-bin/webmolpage.cgi?thalidmd.m3d > >Formula: C13H10N2O4 Weight: 258.233(1) g/mol Fine, but one would like to find even more (for free ;-). It was not said that thalidomide can be found as two polymorphic crystalline forms, at least (I guess). The 3D models of these 2 forms, together with bibliographic references, would add value to your database. Do it for each of your 125000 molecules, and I will come back more frequently. Best, Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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WebMolecules News - Dec 99
by Phil Stevens 14 Dec '99

14 Dec '99

A new version of the award-winning site: ** WebMolecules.com ** is now available at http://www.webmolecules.com Visualize molecules in 3D - real-time on the Web - for FREE! New Features: -------------------------------------------------------------- - Improved SEARCH capabilities. You can search the entire WebMolecules Library by formula. Exact matching is used to search the entire database. Partial matching is also used to search our Top 2000. - SEARCH can now accept formula strings in any order. Previously, there was a "CH alpha" order restriction. http://www.webmolecules.com/search.shtml - Another 25,000 CAS-indexed molecular models have been added. We now have over 125,000 molecular models on-site. Search for these by CAS number or exact formula. http://www.webmolecules.com/search.shtml December's Molecule -------------------------------------------------------------- Thalidomide http://www.webmolecules.com/cgi-bin/webmolpage.cgi?thalidmd.m3d Formula: C13H10N2O4 Weight: 258.233(1) g/mol Originally prescribed as a sedative/hypnotic drug to fight morning-sickness in the '50's and '60's. Banned in the early 1960s after causing severe birth defects, mostly in Europe and Canada. The drug was never approved for distribution in the United States. Thalidomide is in a class of drugs called angiogenesis inhibitors. It disrupts growth of blood vessels by attacking the cells that form their walls. Without such vessels, tumors are starved of nutrients and cannot grow. Clinical trials indicate some effectiveness against: advanced multiple myeloma, prostate cancer, and glioblastoma. Second major mechanism of action: blocks overproduction of Tumor Necrosis Factor (TNF), a naturally-occurring inflammatory protein implicated in a number of diseases, such as: Crohn's, rheumatoid arthritis, diabetes, and the inflammatory complications of leprosy. Currently offered as Thalomid(R) by Celgene of Warren, NJ Other Recent WebMolecules.com Upgrades and New Features -------------------------------------------------------------- - Email Models to Friends. Use the Email-a-Model link. - 100's of large macro-structures have been added. - New Visitor Uploads are available in Category 28.0 - Support for both Chime and VRML plug-ins - For performance reasons, large molecules (>150 atoms) are available for the Chime viewer only. - Mirror sites for the VRML plug-ins have been added. See: http://www.webmolecules.com/vrmlint.shtml - Mirror sites for the Chime plug-in has been added. See: http://www.webmolecules.com/chimeint.shtml - Resizable viewing window - Support for uploads and model requests - Improved support for bookmarks - 3D coordinate downloads (M3D, MOL, PDB) -------------------------------------------------------------- WebMolecules.com is a FREE, sponsor-supported site. Designed for the 3D visualization of molecules, it contains over 125,000 molecular structures in 3D. Thousands of common molecules are organized into 30+ categories. Our TOP 2000 includes molecules of commercial value, educational importance, and of topical interest. It is indexed by formula and category and is also fully searchable. Our TOP 2000 molecules include: - Top 100 pollutants - Top 100 commercial chemicals - Top 200 pharmaceuticals - Common valence geometries - Common orbital configurations WebMolecules.com is great for student and classroom use. -------------------------------------------------------------- KNOW SOMEONE WHO MIGHT ENJOY WEBMOLECULES? Feel free to forward WebMolecules News to your colleagues. If you received this issue from a friend and would like to receive information directly, you can join our mailing list by clicking the Free Newsletter link at: http://www.webmolecules.com or better yet, tell them to sign-up directly on: http://www.webmolecules.com/newsletter.shtml -------------------------------------------------------------- Enjoy, Phil Stevens <phils(a)webmolecules.com> -------------------------------------------------------------- First visit? Use: http://www.webmolecules.com/features.shtml Need help? Try: http://www.webmolecules.com/plugins.shtml For Graphics, go: http://www.webmolecules.com/faq_plug.shtml For Printing, go: http://www.webmolecules.com/faq_plug.shtml chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Re: "Sherlock" plugin channel for Chemistry sites
by Rzepa, Henry 10 Dec '99

10 Dec '99

Brian Salter-Duke wrote; >Much as I appreciate Henry's love of the Mac - I'm using one right now, >although at home - I do think the solution to his problem must be >platform independent including working on unix machines - linux and >others, as well as PC and Mac. Is there any possibility of this? I have to correct an earlier posting, in which I implied that a proprietary system such as Sherlock might be useable in a cross platform environment. I understand from Apple themselves that they consider this a MacOS only tool. If the chemistry community does indeed seek to have a cross-platform "chemistry" collection of search engines, alternative standards will have to be investigated, eg those I noted in my earlier posting. Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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"Sherlock" plugin channel for Chemistry sites
by Rzepa, Henry 10 Dec '99

10 Dec '99

Over the last year, we have seen a lot of activity in the area of "portals", or starting places for searching the internet (assuming its worth doing this!). One approach has been the development of "channels", or collections of grouped search sites which provide "one stop" searches. One particular implementation on the platform I do a lot of work on is called Sherlock. This is a system level "find" interface which can be easily configured using little files called Sherlock Plug-ins. Our site for example is via http://www.ch.ic.ac.uk/chemime/chemdig/chemdig.src.hqx By dropping this onto one's system, one can then go to the "chemistry channel" (actually, only with MacOS 9) and when a search term is specified, all sites in this channel can be searched simultaneously if desired, or groups of sites can be selected. The search results are all returned to your computer. It struck me therefore that it might be worthwhile to persuade all the major sites which support search facilities and have significant chemical content, to group together to form such a "chemistry" search channel. Perhaps there are others out there already? If not, I donate the one above to this inaugural collection! The above is a MacOS solution only. In fact, there are many other such aggregators, ie http://winfiles.cnet.com/apps/nt/webtools-search.html One we use (Copernic) is supported on both MacOS and Windows. Clearly, the field is developing rapidly, although presumably to promote e-commerce. In this mad rush to make money on the Internet, specialised fields such as Chemistry might get bypassed! To succeed, I suspect we all have to cooperate with eachother! If anyone out there has or wishes to develop a Sherlock plug to get the ball rolling, do let this list (or me) know. If there is demand, we could set up a site to collect all the plugins and then create our own chemistry channel! If anyone knows that this has already been done then again do let us See http://developer.apple.com/macos/sherlock.html for more details. Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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The U.S. Combinatorial Chemistry Libraries Market
by Stefan Unger 10 Dec '99

10 Dec '99

The U.S. Combinatorial Chemistry Libraries Market Frost & Sullivan report #5821-55 is a newly issued, comprehensive report from the Healthcare Drug Discovery Technologies Group. The report gives a thorough discussion of market challenges, drivers, restraints, and segmentation. Extensive tables profile 32 major CC libraries suppliers, mergers and acquisitions, deals, strategic changes in business models, and strategies and tactics for competing in this changing market. Extensive data and analysis is presented on supplier and consumer issues and perceptions, as well as a quantitative model of revenue and market shares by business model for the period 1998-2003. For more information: Stefan Unger, PhD Frost & Sullivan 2525 Charleston Rd. Mountain View, CA 94043 sunger(a)frost.com http://www.frost.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Gmelin Database is REVIVED!!
by Uwe Geissler 08 Dec '99

08 Dec '99

PRESS RELEASE DEC 8th 1999 Gmelin Database is REVIVED!! On December 6th 1999 the future of the Gmelin Database was decided with the Gesellschaft Deutscher Chemiker (GDCh) and Elsevier Science / Beilstein Informationssysteme GmbH (BIS) / MDL Information Systems Inc. as details were finalised for an exclusive license agreement. This will ensure the continued rights for the distribution and sales of Gmelin but additionally provide full production rights including all future updates. The investment and commitment required to restore and develop the Gmelin Database will be made as soon as the final approval of the Bundesministerium für Bildung und Forschung (BMBF) is received. This is seen as a significant break through and important in securing the synergy between BISs existing products and synonymous with the companies values for providing the customer with valuable, in-depth data coverage for the scientific community. This will also further enhance the product suite provided by Elsevier Science, reinforcing the link between primary literature from ScienceDirect to the high quality scientific details excerpted for Gmelin. The essence of the final negotiations has been an exclusive license agreement, which has been granted by the GDCh who will play an important role with BIS. Together we aim to restore Gmelins status, as the worlds most comprehensive Database for Inorganic and Organometallic compounds which in 1994 held 1.3 million compounds. The GDCh has recognised the need to fill the data gap of 1995 to 1999 and has committed to do so, within only a four-year period. In an effort to remain focused on the scientific community s needs the GDCh has pledged to provide support via an advisory board which we see as an invaluable contribution. GDCh/BIS must also take this opportunity to thank all the parties especially the Max Planck Gesellschaft (MPG) for their constructive contribution in the previous discussions leading to a positive result. Most importantly the real driving force behind our determination to come to an agreement was the encouragement received from our customers. We now hope with this new agreement and with the support of our customers, we can take Gmelin into the Millennium. CONTACTS Eduard Cohen Managing Director Beilstein Informationssysteme GmbH Theodor-Heuss-Allee 108 60486 Frankfurt Tel: +49 69 5050 4211 Fax: +49 69 5050 4213 E mail: ecohen(a)beilstein.com www.beilstein.com Prof. Dr. Heindirk tom Dieck Managing Director Gesellschaft Deutscher Chemiker Varrentrappstrasse 40-42 60486 Frankfurt +49 69 7917 320 +49 69 7917 307 htd(a)gdch.de www.gdch.de ********************************************************************** Dr. Uwe Geissler * Beilstein Informationssysteme GmbH * E-mail: ugeissler(a)beilstein.com Theodor-Heuss Allee 108 * Phone: +49-69-50504258 D-60486 Frankfurt * FAX: +49-69-50504266 Germany * ********************************************************************** chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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CrySoCoM
by Armel Le Bail 02 Dec '99

02 Dec '99

This may be of some interest for Chemists, at least for those interested in programming and crystallography : A "Crystallography Source Code Museum" is now open at : http://sdpd.univ-lemans.fr/museum/ Look back into your own archives and send your old codes to the museum ! Thanks. Recent codes are also welcome, of course. Best, Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - December
by Paul May 30 Nov '99

30 Nov '99

Hi, December's Molecule of the Month is Tamoxifen, and has been written by Huw Tanner, an undergraduate from Imperial College London. The pages were written as part of a project there, which again goes to emphasise that some undergraduate work can be of sufficiently high quality to merit greater exposure, and the web is the ideal place for this. MOTM page: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm Tamoxifen (chime needed): http://www.ch.ic.ac.uk/local/projects/h_tanner/+Start.htm Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> "Nobody in football should be called a genius. A genius is a guy like Norman Einstein" Football commentator Joe Theismann ------------------------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Miscellaneous non-users
by Dr. Wendy A. Warr 29 Nov '99

29 Nov '99

If anyone can help get rid of persistent error messages about jose camara AT ihb-courtaboeuf (compuserve) mgorman (versicor) and The user's old email address khoole(a)nievax.nie.ac.sg is no longer valid, your message has been forwarded to the user's new email address lekhoo(a)nie.edu.sg I would be ever so grateful. I am not sure which listserver is causing these errors. I now await another barrage of messages about Camara, Gorman, and Hoole! Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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cheminformatics slides
by Dr. Wendy A. Warr 29 Nov '99

29 Nov '99

You must all be back in the office after Thanksgiving! I am already getting replies about the slides mentioned in my last message. Two points of clarification: 1. Yes, there are more jobs going than candidates at the moment, and yes, they tend to learn on the job, but if universities start to train them, by the time they emerge in 4 years (?) time the whole situation could be quite different. So the current training situation of "sitting alonga Nellie" will probably persist. 2. "p.a." in Slide 22 means per annum. Apologies for duplicate messages. Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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