- chemweb - imperial.ac.uk

"Chemoinformatics"
by Dr. Wendy A. Warr 14 Oct '99

14 Oct '99

Colleagues, I had agreed to summarize for these lists (excuse multiple postings) all the comments I received about cheminformatics/chemoinformatics/chemiiformatics etc. Actually I had decided that the easiest thing would be to refer you to my slides on the ACS COMP site, where you could also see the slides of other speakers in this ACS New Orleans symposium. Unfortunately there have been some problems in putting the slides onto the Web site. There is also a possibility that the symposium proceedings will appear in a book and it has been suggested that it would be inadvisable to put my results up on a Web site or a list for copyright reasons. However, I DO intend to put my talk into my usual (commercial) meeting report so I have to resolve the copyright issue soon. I just wanted to thank everyone who gave me their suggestions, and let you know that I have not forgotten about the requested summary. 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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Re: Nobel Prize in Chemistry 1999
by Armel Le Bail 12 Oct '99

12 Oct '99

At 16:17 12/10/99 +0300, John Kerkines wrote: >The Nobel Committee just announced that the Nobel Prize in Chemistry 1999 >is awarded to Professor Ahmed H. Zewail from Caltech for his studies of >the transition states of chemical reactions using femtosecond >spectroscopy. > >For more info >http://www.nobel.se/announcement-99/chemistry99.html This author was ranked 41 in the old 1997 ISI list of most cited chemists : Author(s) Name Average citation Total articles Total citations Rank by total citations ZEWAIL AH 38.90 211 8208 41 See : http://pcb4122.univ-lemans.fr/cit.html So, not a big surprise. One more Nobel among the first 50 in the list. Best, Armel Le Bail http://sdpd.univ-lemans.fr/course/ 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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Nobel Prize in Chemistry 1999
by John Kerkines 12 Oct '99

12 Oct '99

Sorry for the duplicate postings The Nobel Committee just announced that the Nobel Prize in Chemistry 1999 is awarded to Professor Ahmed H. Zewail from Caltech for his studies of the transition states of chemical reactions using femtosecond spectroscopy. For more info http://www.nobel.se/announcement-99/chemistry99.html Regards, John Kerkines Athens, Greece 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: High level education at distance
by R.C.F.Jones＠open.ac.uk 07 Oct '99

07 Oct '99

Armel asks about higher-level course in chemistry taught at a distance. As the largest UK provider of distance education (approx 200,000 students registered in 1999), I should point out that the Open University (OU) does provide an MSc in Science as a taught masters course, with text, CD-ROM and WWW-based elements to the programme. Students must take 3 modules from those available, one of which is called Imaging and Molecules in Medicine (code S803), and is a joint chemistry/physics module. Details of the programe and of the individual modules, including S803, are to be found at the OU MSc website: http://www2.open.ac.uk/SciMsc/ ________________________________________ Professor R C F Jones (Professor of Organic Chemistry & Head of Department) Department of Chemistry The Open University Walton Hall Milton Keynes MK7 6AA, UK e-mail: R.C.F.Jones(a)open.ac.uk tel: +44 (0)1908 653199; fax: +44 (0)1908 858327 WWW page: http://www2.open.ac.uk/Chemistry/RCFJ.html ________________________________________ > ---------- > From: Armel Le Bail > Reply To: Armel Le Bail > Sent: 28 September 1999 9:52 am > To: chemweb(a)ic.ac.uk > Subject: High level education at distance > > The Web-based Birkbeck College advanced certificates > in crystallography are well known : > http://www.cryst.bbk.ac.uk/teaching.html > > It is a pleasure to add some competition with the SDPD > Internet Course (Structure Determination by Powder > Diffractometry) : > http://sdpd.univ-lemans.fr/course/ > > Chemistry has always something to do with crystal structures, > so, visit and apply to these high level Web-based courses ! > > I would be interested in hearing of other high level courses > offered in chemistry. > > 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) > 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 - October
by Paul May 30 Sep '99

30 Sep '99

Hi, October's MOTM is actually 2 molecules, psilocybin (the active ingredient in magic mushrooms) and mescaline. Versions in HTML, VRML, Chime-enhanced and Chemsymphony formats are available at the usual URL: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.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> "If a packet hits a pocket on a socket on a port, and the bus is interrupted as a very last resort, and the address of the memory makes your floppy disk abort, then the socket packet pocket has an error to report." Dr Suess. ------------------------------------------------------------------------- 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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High level education at distance
by Armel Le Bail 28 Sep '99

28 Sep '99

The Web-based Birkbeck College advanced certificates in crystallography are well known : http://www.cryst.bbk.ac.uk/teaching.html It is a pleasure to add some competition with the SDPD Internet Course (Structure Determination by Powder Diffractometry) : http://sdpd.univ-lemans.fr/course/ Chemistry has always something to do with crystal structures, so, visit and apply to these high level Web-based courses ! I would be interested in hearing of other high level courses offered in chemistry. 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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Recent news items
by Dr. Wendy A. Warr 12 Sep '99

12 Sep '99

Recent news items, free, at Warr Zone http://www.warr.com/warrzone.htm include Collaboration Between CAS and HighWire Press Editor Appointed for Biomacromolecules New Editor for Chemistry & Industry DataStar WebCharts Latest Version of MOE CombiChem Announces TargetStar New Catalytic-based Combinatorial Discovery Services Planned Proteomics Products Launched ChemConnect Announces Second Round of Capital Funding Zeneca Specialties Renamed Avecia, Acquires Boston Biosystems DuPont-Structural Bioinformatics Alliance Pharmacia & Upjohn to Buy Sugen Abbott to Purchase Alza Roche and Trimeris Sign Deal Perkin-Elmer Now PE Corporation 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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Brief Communications in Nature
by I. Kerkines 09 Sep '99

09 Sep '99

This week's Nature [9 September 1999 (Vol. 401 No 6749)] has the following brief communications of interest. Internet: Diameter of the World-Wide Web REKA ALBERT, HAWOONG JEONG & ALBERT-LASZLO BARABASI http://www.nature.com/server-java/Propub/nature/401130A0.abs_frameset Internet: Growth dynamics of the World-Wide Web BERNARDO A. HUBERMAN AND LADA A. ADAMIC http://www.nature.com/server-java/Propub/nature/401131A0.abs_frameset Regards, John Kerkines (from "Earthquaked") Athens, Greece 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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Chime 2.0: Errors in measuring distances?
by Rzepa, Henry 08 Sep '99

08 Sep '99

Can anyone reproduce the following? At http://www.ch.ic.ac.uk/rzepa/watoc99/ we mounted part of a poster presented at WATOC99. The interest lies in part in various atom-atom distance. The first structure for example has a Cl...I distance of 3.105A, a value given by inter-alia, the Chem3D plug-in. Chime 2 gives this as 3.409A (I have tried on both Windows and Mac). Various other measured distances also disagree with other programs (by the way, rapidly changing from one plug to another is a doddle on a Mac, but a nightmare on Windows!). However, I should say the effect seems to be localised to molfiles. PDB and other formats appear to give correct answers, and apparently bond angles are not a problem either, so the coordinates are probably OK. Can anyone else either reproduce the problem, or give other instances of divergent measurements between Chime2 and other programs I have passed my observations on to MDL, and will forward anothers as appropriate. Meanwhile, until this issue is clarified, I would advise treating bond distances measured using Chime with care. (PS to invoke the distance measurement, use select/Mouse click action/distance from the pull down menu) Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: 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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Search portals: Copernic
by Rzepa, Henry 03 Sep '99

03 Sep '99

Getting ready to equip our student computers for the coming start of term, I heard a lot of people raving about a "aggregator" called Copernic. http://www.copernic.com/ There are lots of such programs around nowadays (including one called Sherlock on the MacOS). Copernic happened to have a Science gateway, and I ran a few simple chemistry searches through it. The science search engines used by Copernic included National Geographic, NASA, Newswise, Discovery Channel and SciCentral. The results by and large are pretty thin on the ground for Chemistry. Of course, we know that chemistry has had its own highly specialised search engines for many years now, but given that at least several million "pages" loosely relevant to the subject are now around, I am intrigued by how "ignored" the subject is. Probably "too difficult" Still, with organisations like ACS, RSC, ChemWeb around, I wonder why finding chemistry is still relatively so difficult . Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; mailto:rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: 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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