- chemweb - imperial.ac.uk

(no subject)
by claudel＠acad-icht.tm.edu.ro 24 Mar '06

24 Mar '06

Dear madam/sir Please, post me on subscriber list of chemweb Thank you Sincerely yours Claudia Ionescu

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Report on the 230th ACS National Meeting
by Wendy Warr 22 Mar '06

22 Mar '06

Chemical Information and Computation 2005, Number 2 Report on the 230th ACS National Meeting, Washington DC, August 2005 The contents list is on the Web at http://www.warr.com/morepubs.html. The report: * Includes news from about 70 companies (including some not exhibiting) * Covers press releases for the last six months of 2005 * Features transcripts of 39 papers (all of them author-checked) presented to the Chemical Information and Computers in Chemistry Divisions on: * Structure-based drug design * Ligand-based drug design * Visualisation and Interpretation of Computational Models * Bridging the Gap from Paper to Electronic Notebooks * Chemical Information and Open Access * Public Information Databases * Public Policy and International Science Issues * Technology of Electronic Publishing Also available: a white paper Recent Trends in Discovery Informatics http://www.warr.com/index.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(a)warr.com http://www.warr.com

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ChemAxon's 2006 User Group Meeting - June 7-8th, Budapest : Second call for papers
by Alex Allardyce 03 Mar '06

03 Mar '06

Hi ChemAxons 2006 User Group Meeting will be held on Wednesday and Thursday, June 7th - 8th, 2006, once again at the Gellert Hotel, Budapest, Hungary. The meeting will include oral and poster presentations from ChemAxon users and developers and separate tracks on day 2, for both scientific and developer issues. We are inviting those interested in presenting at the meeting to submit abstracts for review. The deadline for reciept of abstracts is March 17th. We hope you can participate in what has proven to be a most exciting, relevant and enjoyable cheminformatics event. * To review the submission guidelines please visit http://www.chemaxon.com/forum/ftopic295.html * To review the full presentations from the 2005 meeting archive please visit http://www.chemaxon.com/UGM/05/index.html * To visit the User Group Meeting index please visit: http://www.chemaxon.com/UGM/06/index.html See you here. Alex Alex Allardyce 2006 UGM Organiser If you would prefer not to recieve more User Group Meeting messages please respond to this message with "Unsubscribe" in the Subject line

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FW: Discover How The Semantic Web Can Integrate and Maximize The Silos of Information in Your Research
by Wendy Warr 24 Jan '06

24 Jan '06

Some chemweb subscribers may be interested in this tutorial. 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 -----Original Message----- From: Jim MacNeil [mailto:jimm@healthtech.com] Sent: 24 January 2006 18:21 To: Wendy Subject: Discover How The Semantic Web Can Integrate and Maximize The Silos of Information in Your Research Dear Wendy, On February 21, 2006 <http://www.healthtech.com/> Cambridge Healthtech Institute (CHI) in conjunction Semantic Web for Healthcare and Life <http://www.w3.org/2001/sw/hcls/> Sciences Interest Group (HCLSIG) with will be hosting our first Semantic Web Applications for Drug Discovery and Development tutorial February 21, 2006 in San Francisco at the Moscone North Convention Center. Click Here <https://commerce22.datapipe.com/chidb/2006/mmm/reg.asp> to register your participation. This unique tutorial is designed for managers and team leaders who struggles to unite data from disparate resources. Attend this tutorial and find out how the semantic web can integrate and maximize the silos of information in your . This powerful tool has applications across many life science arenas including R&D, project prioritization, clinical trials, translational medicine, and personalized medicine. Presenters Include: Dr. Eric Neumann, Life Science Expert, (W3C) Dr. Dennis Quan, Research Staff Member, IBM Watson Research, Tonya Hongsermeier, Medical Decision-Support Systems, Partners HealthCare Prof. Mark Musen, National Center for Biomedical Ontologies, Stanford University Matt Shanahan, CMO, Teranode Corporation John Wilbanks, Executive Director of Science Commons W3C's newly formed Semantic Web for Healthcare and Life Sciences Interest Group (HCLSIG) is tasked to identify and propose high impact uses and best practices of semantic web (SW) technologies. Issues around clinical trials and safety need to be addressed in innovative ways that leverage intelligent standards that can cover many needs. HCLSIG will sponsor discussions of these topics, work with specific consortia, and demonstrate proof-of-concepts and value through its network of technical members. Basics of SW will be presented here as well as working demonstrations by organizations and vendors. Click <https://commerce22.datapipe.com/chidb/2006/mmm/reg.asp> here to register for this upcoming tutorial. Sincerely, Jim MacNeil Senior Director of Marketing Cambridge Healthtech Institute P.S. The Semantic Web Applications for Drug Discovery and Development Tutorial is a pre-conference of the Molecular Medicine Tri-Conference. Visit www.Tri-Conference.com for complete details on this year's event. CHI, 1037 Chestnut Street, Newton Upper Falls, MA 02464 If the above information is not of interest to you, please disregard and we apologize for any inconvenience this may have caused. To be removed from further emails, <http://www.chiresource.com/REMOVE.ASP?EMAIL=wendy@warr.com> click here or go to <http://www.chiresource.com/remove.asp> www.chiresource.com/remove

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Chemical podcasting
by Rzepa, Henry 24 Jan '06

24 Jan '06

An interesting variation on the "web page", the podcast seems to be taking off in chemistry. To start, see http://www.podcastingnews.com/topics/Podcast_Software.html The best developed/integrated environment (arguably) is iTunes. Fire it up and go to the Music store section, then select the sub-category Podcasts. A search on chemistry reveals a little of what is now available (Apple only have Science as a category, and not chemistry as a sub-category, so chemistry is there only by virtue of appearing in eg the title of any given podcast). The basic podcast is an audio file, although more recently video podcasts (vodcasts?) have started appearing. Rather more messy, is the "enhanced" podcast (which smacks of lack of planning and foresight!). This entrains artwork (ie slides, Acrobat files etc) at various trigger points in an audio stream; it means that "enhancement" is only possible for audio, not video. A few of these have started appearing as well (its what SMIL was supposed to achieve a few years back). I might mention that the "molcast" (or "chemcast") appears to have been invented somewhat before the podcast became popular (it was called CMLRSS then, which is why it probably did not catch on!). The theory is that the podcast solves the "bandwidth" problem, assumed to be an issue for eg students and others with slow Internet connections, in that the content is delivered at "off peak" times without the user being present, and can then be rapidly transferred to a mobile device such as an iPod (or I suppose in the future a mobile phone). The idea of a student revising for their quantum chemistry exam by peering at their iPod or phone makes for an interesting vision. Is anyone on this list investing in this genre? -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs(a)mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax).

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ICSTI workshop, Paris
by Wendy Warr 12 Jan '06

12 Jan '06

Apologies for duplicate postings of this meeting announcement. Information and Data in e-Science. Making Seamless Access a Reality February 3, 2006 Carré des Sciences 1, rue Descartes Paris <http://www.icsti.org/winter_mtg_2006/index.html> http://www.icsti.org/winter_mtg_2006/index.html Agenda at http://www.icsti.org/winter_mtg_2006/workshop_agenda.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(a)warr.com http://www.warr.com

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ChemAxon announces free cheminformatics toolkit provision for non-commercial freely accessible web resources
by Alex Allardyce 03 Jan '06

03 Jan '06

Hi, Please excuse cross postings ChemAxon announces the launch of the "FreeWeb" package to provide it's chemical editing, viewing, search, property calculation and database management toolkits at no cost to freely accessible web resources being operated for non-commercial purposes. In addition to unlimited licenses, upgrades and support will be provided. Following from the success of ChemAxon's Academic Package, which gives all products free for academic teaching and research, the FreeWeb package aims to increase the quality and capabilities of publicly accessible online chemical research resources. Toolkits included within the package: The Marvin Java applet family for creating chemical queries, viewing results and ligand/macromolecular analysis; JChem Base and JChem Cartridge to allow chemical searching and database management; Standardiser allowing business rules for structure management and Calculator Plugins to provide a range of structure based properties interesting to researchers for content held by the provider. For more information please see this link at our website: http://www.chemaxon.com/prices.html To see the press release source at the PRNewswire website, please visit: http://www.prnewswire.com/cgi-bin/stories.pl?ACCT=104&STORY=/www/story/01-0… Thanks Alex

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[AlanMcNaught@dial.pipex.com: RE: [InChI-discuss] Re: InChI software license]
by Eugen Leitl 09 Nov '05

09 Nov '05

----- Forwarded message from Alan <AlanMcNaught(a)dial.pipex.com> ----- From: Alan <AlanMcNaught(a)dial.pipex.com> Date: Wed, 9 Nov 2005 16:16:30 -0000 To: inchi-discuss(a)lists.sourceforge.net Cc: 'Steve Heller' <steve(a)hellers.com> Subject: RE: [InChI-discuss] Re: InChI software license X-Mailer: Microsoft Office Outlook, Build 11.0.6353 Reply-To: inchi-discuss(a)lists.sourceforge.net Dear InchI-discuss members You will be pleased (I hope) to hear that the present InChI license will soon be replaced by a more permissive "Conditions of Use" statement, which will say that InChI is distributed under the terms of the GNU Lesser General Public License. A copy of the statement is appended to this message; this will be added to the download package along with a copy of the LGPL. With best wishes Alan McNaught **************************************************************************** Dr A D McNaught President, IUPAC Division of Chemical Nomenclature and Structure Representation Royal Society of Chemistry Thomas Graham House, Science Park Milton Road, Cambridge CB4 0WF, UK e-mail:adm@rsc.org **************************************************************************** The IUPAC International Chemical Identifier (InChI) Conditions of Use The purpose of these conditions of use is: . to maintain the integrity of the InChI protocol, ensuring that any InChI-enabled product always generates the same correct, unique InChI string from a specified chemical structure . to guard against the use of the InChI label in describing products that use a modified InChI protocol The 'InChI protocol' means the algorithm which is used to turn a graphical representation of a chemical structure into the corresponding InChI character string. The 'InChI software' means the software that implements the InChI protocol. InChI is a registered trademark. Conditions The InChI program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation: http://www.opensource.org/licenses/lgpl-license.php A copy is appended to this statement. IUPAC requests that proper credit is given for the work involved in creating the InChI protocol and the software that implements it; this includes adding the following copyright notice to the beginning of your source code files, and to any copyright notice that you may distribute with programs based on this work: Copyright C The International Union of Pure and Applied Chemistry 2005: IUPAC International Chemical Identifier (InChI) (contact: secretariat(a)iupac.org) _____________________________________________________________________ ------------------------------------------------------- SF.Net email is sponsored by: Tame your development challenges with Apache's Geronimo App Server. Download it for free - -and be entered to win a 42" plasma tv or your very own Sony(tm)PSP. Click here to play: http://sourceforge.net/geronimo.php _______________________________________________ InChI-discuss mailing list InChI-discuss(a)lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/inchi-discuss ----- End forwarded message ----- -- Eugen* Leitl <a href="http://leitl.org">leitl</a> ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.leitl.org 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE

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Periodic Tales on Radio 4 (BBC)
by Mark Winter 07 Nov '05

07 Nov '05

For information, and to point out an interesting use of the web for chemistry The BBC is airing some "periodic tales" on Radio 4. Familiar Radio 4 voices introduce elements from the Periodic Table and the unique roles they play in human existence - with a little help from the irreverent Tom Lehrer. Here is the address to listen in on ten elements: http://www.bbc.co.uk/radio4/science/periodictales.shtml Krypton: Heidli Nicklaus on the Superman element, krypton Helium: Brian Perkins dramatises the effects of Helium. Silver: Trevor Harrison (Eddie Grundy in the Archers) finds some unusual properties of Silver. Cobalt: Hedli Nicklaus (Cathy Perks) takes on the goblin element of cobalt. Selenium: Carole Boyd (The Archers' Linda Snell) unearths selenium. Oxygen: Brian Perkins bravely dramatises the effects of oxygen. A rsenic: Charlotte Green takes on the deadly history of a rsenic. Mercury: Carole Boyd (Linda Snell) reflects on mercury, the poisonous liquid metal. Iodine: Charlotte Green on the discovery of iodine's essential place in brain development. Nickel: Trevor Harrison reveals that the space station Mir is largely made of nickel. Regards -- Dr Mark J Winter Department of Chemistry, The University, Sheffield S3 7HF, England tel: +44 (0)114 222 9304 fax: +44 (0)114 222 9303 e-m: mark.winter(a)sheffield.ac.uk http://www.shef.ac.uk/chemistry/staff/mjw/mark-winter.html WebElements is the periodic table on the world-wide web: http://www.webelements.com/ The Sheffield Chemdex is a listing of chemistry sites on the world- wide web: http://www.chemdex.org/

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Symposium on de novo design and synthetic accessibility
by Wendy Warr 24 Oct '05

24 Oct '05

Johnny Gasteiger has asked me to post this message. Abstracts should be submitted through OASYS well before November 23. 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 Symposium on de novo design and synthetic accessibility at the ACS Meeting in Atlanta, GA, USA on March 26-30, 2006 Several inroads have been made to the design of novel molecules as potential leads for new drugs. These methods may be either based on a knowledge of the 3D structure of the target protein and its binding pocket or may rest on an analysis of a series of ligands of the protein. The molecules thus designed have quite different complexity and thus an estimate on how easy - or difficult - their synthesis might be is of paramount importance for the medicinal chemist. The symposium intends to show the present state of affairs both in the de novo design of lead structures and in methods for estimating the synthetic accessibility of organic structures. If you are interested in presenting a contribution to this symposium please contact Johnny Gasteiger Computer-Chemie-Centrum University Erlangen-Nuremberg Naegelsbachstr. 25 91052 Erlangen Germany Gasteiger(a)chemie.uni-erlangen.de

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