- chemweb - imperial.ac.uk

Molecule of the Month - November
by Paul May 31 Oct '01

31 Oct '01

Hi, November's Molecule of the Month is the painkiller Ibuprofen, and has been written by a Chemistry undergrad here at Bristol. HTML and Chime versions are avilable. 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> ICQ: (available on request) Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> ------------------------------------------------------------------------------ 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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Symposium on descriptors
by Wendy Warr 29 Oct '01

29 Oct '01

I am posting this message at the request of Bryan Vickery bryan.vickery(a)chemweb.com Dear Colleague, Division of Chemical Information (CINF) of the American Chemical Society (ACS) and the Chemical Structure Association (CSA). ACS National Meeting, Orlando - April 7-11, 2002. ___________________________________________________________________ Molecular Descriptors for Diversity Analysis, Library Design and Virtual Screening Many methods have been devised to study the similarity, or dissimilarity, of compounds; to predict physicochemical properties; to identify compounds with desirable or "drug-like" properties; and to select activity-enriched sets of molecules from "virtual" libraries (i.e., from large numbers of synthetically feasible compounds). At the root of all these methods are descriptors used to characterize the molecules. These include various types of molecular fingerprints, 3D pharmacophores, physicochemical properties, electrotopological states and connectivity indices. Some represent 2D molecules; some handle 3D ones. Some are "meaningful" to medicinal chemists; some are not. This symposium will examine the nature of such descriptors and the extent to which they have been successfully implemented. ___________________________________________________________________ Abstracts should be submitted via the OASys: ACS Online Abstract Submittal System. http://oasys.acs.org/acs/223nm/cinf/papers/index.cgi The deadline has been extended into early November 2001 but do not delay. Full instructions are given at the ACS site, but you should select the option for "Chemical Descriptors" Then follow the instructions for adding title, authors and text. If you have any questions about this session please do not hesitate to contact me, Regards, Bryan Bryan Vickery Commercial Director ChemWeb, Inc. 84 Theobalds Road London, WC1X 8RR United Kingdom E: bryan.vickery(a)chemweb.com T: + 44 (0)20 7611 4424 F: + 44 (0)20 7611 4301 W: www.chemweb.com 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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Chemistry Preprint Server is compliant with the Open Archives Ini tiative
by Weeks, James (ELSLON) 24 Oct '01

24 Oct '01

I am very pleased to announce that the Chemistry Preprint Server (CPS) - http://preprint.chemweb.com - is now compliant with version 1.1 of the Open Archives Initiative (OAI) protocol. Registration details may be viewed on the OAI site - http://www.openarchives.org/Register/BrowseSites.pl. It has been a high priority to achieve compliance with the OAI because ChemWeb has continually developed the CPS as a service for the worldwide chemical community. We would of course welcome any feedback or comments on the service. Best regards, James Weeks [Questions and comments regarding the CPS have been posted to various lists. For this reason please forgive any cross-posting.] __________________________________________________________________ James Weeks Chemistry Preprint Server Coordinator ChemWeb Inc. 84 Theobald's Road London WC1X 8RR United Kingdom Tel: +44 (0) 20 7611 4480 Fax: +44 (0) 20 7611 4301 Email: James.Weeks(a)ChemWeb.com http://preprint.chemweb.com http://www.chemweb.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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Chemistry thesaurus
by Simone JEROME 17 Oct '01

17 Oct '01

I used CAS Vocabulary helper as an aid to catalogue books in the library. Formerly I used the index guide and the subject index of CA. Unfortunately in june, the vocabulary helper was withdrawn. I had only two solutions none of which satisfies me. Either I go back to my old manual practice (time-consuming) or I look for another thesaurus (but which and moreover the work already done is lost). I contacted CAS without great success as they directed me to the Lexikon on STN. I do not need a search aid more specially as it is not entirely free and the application is far from being a must. I suppose that other chemistry librarians encounter the same kind of problem. Looking on the Web to find another thesaurus, I have found the same request dated back to 1997 on Chemweb. It was rather amusing that somebody from CAS answered and encouraged the requester to use... the Vocabulary Search Helper. Help ! Regards, Simone JEROME, Librarian University of Liege Institute of Chemistry B6 4000 Sart Tilman (Liege 1) BELGIUM email address : sjerome(a)ulg.ac.be URL : http://www.ulg.ac.be/libnet/ud18.htm 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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'Mineral Web'
by Alistair Lennie 10 Oct '01

10 Oct '01

The website 'Mineral Web', which displays crystal structures of minerals using the Chime plug-in, has been relocated. This website is presently hosted at: www.man.ac.uk/Geology/MineralWeb/Mineral_Web.html The new location is: www.minweb.co.uk or, www.minweb.co.uk/Mineral_Web.html and future additions will be made to this site only. 'Mineral Web' is a resource for supplementing undergraduate teaching of crystal structures, and is useful for chemistry, materials science, and mineralogy. Sincerely, Alistair Lennie 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: Versions of Chime that work IE 5.5
by Anthony Lewis 05 Oct '01

05 Oct '01

Michael, As far as I am aware, Version 2.6 SP3 works fine with IE 5.5 SP2. I believe support for IE 6.0 will follow. This has been discussed on the Rasmol list which you can find at: http://www.umass.edu/microbio/rasmol/raslist.htm. I hope this helps, Anthony Lewis C. Anthony Lewis Petroleum & Environmental Geochemistry Group, Department of Environmental Sciences, University of Plymouth, Plymouth, Devon PL4 8AA, U.K. tel: +44 (0)1752 233000 ext. 2988 FAX: +44 (0)1752 233035 e-mail: calewis(a)plymouth.ac.uk -----Original Message----- From: Mike Cole [mailto:M.Cole@mmu.ac.uk] Sent: 05 October 2001 12:28 PM To: chemweb(a)ic.ac.uk Subject: Versions of Chime that work IE 5.5 Hi there, Is there a version of Chime that is fully compatible with Internet Explorer 5.5 ? Thanks Dr. Michael Cole Department of Chemistry & Materials Manchester Metropolitan University Manchester M1 5GD Tel. 0161 247 1427 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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Versions of Chime that work IE 5.5
by Mike Cole 05 Oct '01

05 Oct '01

Hi there, Is there a version of Chime that is fully compatible with Internet Explorer 5.5 ? Thanks Dr. Michael Cole Department of Chemistry & Materials Manchester Metropolitan University Manchester M1 5GD Tel. 0161 247 1427 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 01 Oct '01

01 Oct '01

Hi, October's Molecule of the Month is Tetracyline, one of the most important modern antibiotics. The page has been written by Rafal Klajn, who's a student working in Warsaw, Poland. 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> ICQ: 107669629 Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "I am sorry, you have reached an imaginary number. Please rotate your phone ninety degrees and try again." ------------------------------------------------------------------------------ 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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Announcing VEGA 1.3.0 Standard & OpenGL Editions
by Giulio Vistoli 24 Sep '01

24 Sep '01

we are glad to announce that the final 1.3.0 release of VEGA package is now ready for free download on our web server (http://users.unimi.it/~ddl) VEGA was developed to create a bridge between most of the molecular software packages, like Quanta/CHARMm, Insight II, MoPac, BioDock, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules. The most important features implemented in VEGA are: - Several file formats supported for input and output. - Multiple files load for assemblies creation. - Atomic charge attribution. - Force field attribution. - Calculation of molecular surfaces. - Calculation of ligand-receptor interaction energy. - Evaluation of logP and lipole. - Dynamic trajectory analysis. - Molecule solvatation. Available OpenGL packages: - VEGA Win32 1.3.0 OpenGL Edition. Available standard packages: - VEGA AmigaOS 1.3.0 - VEGA Linux x86 (1.3.0) - VEGA Silicon Graphics IRIX 6.x (1.3.0) The VEGA OpenGL version allows to visualize 3D molecular structures in several draw mode (wireframe, CPK solid & wireframe, Van der Waals solid & wireframe) using an high optimized graphical engine. The VEGA OpenGL can calculate and display any type of molecular surface: Van der Waals, surface accessible to solvent (SAS), molecular electrostatic potential (MEP), hydropathicity surface (ILM), molecular lypophilicity surface (MLP), etc. Each surface can be colored in several modes (by atom, by molecule, by property, custom). The most significant features are: **** 3D Graphics **** - Strong hardware acceleration (depending on your graphic card). - 3D molecule view (wireframe, CPK wireframe, CPK solid, VdW wireframe, VdW solid). - 3D surface view with most coloring methods (property, atom type and custom). - 3D object manipulation. - Lighting (available with hardware acceleration only). - Smooth animations. - Color properties. - Labels (atom name, element, atom type, atom number and atomic charge). - Mouse control for rotations, translations, scale operations and animations. **** Graphic User Interface **** - All VEGA functions are available trough menu and/or requesters. - Extended menu with accelerators. - Context menu. - Buttons, radio buttons, combo boxes, list boxes, check boxes and sliders. - Copy & Paste operations. - Integrated Html help. **** Calculation Tools **** - Analysis of molecular dynamics trajectory files. - Graphic interface for BioDock 3.0. - Graphic interface for MoPac 6 (included in the package). - Molecular properties. **** Extra Tools **** - Integrated Mini Text Editor. - Integrated Graph Editor. - Task manager. **** External Tools **** - File decompressor (WinDD). - SendVegaCmd console command for batch file creation. **** Other **** - Communication port for batch file scripting (see SendVegaCmd utility). - Full language localization (locale.dll). - Pentium optimized code for maximum performances. - Demo. The VEGA OpenGL package was developed for Windows 9x/ME/NT/2000 only and in the future can be available for other operating systems with OpenGL API support. Thank you for your attention. Giulio Vistoli & Alessandro Pedretti -- Dr. Giulio Vistoli Ist. di Chimica Farmaceutica e Tossicologica Viale Abruzzi, 42 I-20131 Milano (Italy) Tel. +39-02-58357522 Fax +39-02-58357565 E-Mail: giulio.vistoli(a)unimi.it WWW: http://users.unimi.it/~ddl 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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Web site update
by Wendy Warr 21 Sep '01

21 Sep '01

We would like to apologize to anyone who had problems accessing our Web site immediately after the awful events of September 11. Our server was whirring away but we had telecoms problems in DC and a quick fix was not possible. The logistics also meant that we were not able to post a timely message of sympathy and support to all our many, many friends (and relatives) in the USA. We would now like to extent our heartfelt sympathies to everyone who is suffering as a result of the recent horrific events. Early this week we restored the Web site and updated the Events listing. We will shortly be mounting the Meetings 2002 page and updating some other pages. Thank you for your support in these somber times - and do keep visiting. 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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