March 1998 - chemweb - imperial.ac.uk

1998 Tripos User Meeting Schedule
by Heather Hunter 17 Mar '98

17 Mar '98

Good Morning, I am please to announce the schedule for the upcoming Tripos User Meetings. United Kingdom This meeting will be hosted on April 23rd & 24th at the Bath Spa Hotel, England Our chairman will be Dr. Howard Broughton from Merck Sharp & Dohme. For additional information please contact Lilian Shields in our UK office at 44 1908 507333 or email lilian(a)tripos.co.uk France/Southern Europe This meeting will be hosted on April 28th & 29th at Jouveinal Dr. Roger Wrigglesworth and Dr. Raza Andrianjara are this years chairmen. For additional information please contact Fenella Fitzpatrick in our French office at 33 1 46 11 4444 or email fenella(a)tripos.fr United States This meeting will be hosted on May 18th & 19th at the Somerset Marriott Hotel in Somerset, New Jersey. Our chairman will be Dr. Bill Harte from Bristol Myers Squibb. For additional information please contact Jamie Heritage in our US office at (314) 647-1099 or email jamieh(a)tripos.com Our German and Asia Meetings will be scheduled later this fall. We hope to see you there! If I can provide any additional information, please feel free to contact me. Thank you for your time. Heather Heather Hunter Product Marketing Specialist Tripos Inc. 1699 South Hanley Road, St. Louis. MO 63144 (314) 647-1099 Phone (314) 647-9241 Fax heather(a)tripos.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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MolBank section of MOLECULES has 25 short notes published this month
by Shu-Kun Lin 16 Mar '98

16 Mar '98

Dear colleagues: This month saw the largest number of MolBank short notes (25) of experimental data records for individual molecules published at http://www.mdpi.org/molbank/ website. The access is free. Due to their high quality of publication and strict peer-review procedure following our publication policy, all the short notes are fully covered by Chemical Abstracts (you may check!) and Science Citation Index Expanded; Research Alert; Chemistry Citation Index; Current Contents. I will be very happy to receive more and more short notes for consideration and publication in this section. The manuscripts for MolBank section of Molecules are very very easy to prepare. Please try once! Looking forward to hearing from you. Sincerely, Shu-Kun Lin Editor-in-Chief, Molecules (ISSN 1420-3049, Vol. 3, 1998) --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland MDPI http://www.mdpi.org/ Molecules http://www.mdpi.org/molecules/ ECSOC-2 http://www.mdpi.org/ecsoc-2.htm e-mails: Lin(a)ubaclu.unibas.ch Lin(a)mdpi.org Tel. +41 79 322 3379, Fax +41 61 302 8918 -------------------------------------------------------- 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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Rolf Claessen's Chemistry Index
by Rolf Claessen 11 Mar '98

11 Mar '98

Because GeoCities is bombarding visitors of the site with advertising I had to move the site to another place. You will find it in future at Rolf Claesssen's Chemistry Index http://members.freepage.de/chemistry/ oder fuer die Deutschen unter Ihnen http://members.freepage.de/chemistry/home_de.htm I will only update this site in the future. Yours Rolf Claessen 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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MOLECULES (ISSN 1420-3049) vol.3 Issue 3 (March 1998)
by Shu-Kun Lin 11 Mar '98

11 Mar '98

Dear Colleagues: The monthly issue of MOLECULES vol.3 Issue 3 (March 1998) pages 51-50; M49-M73 was released on 10 March 1998. We published several interesting full papers, reviews and short notes in this issue. You may read the papers at the website http://www.mdpi.org/molecules/list98.htm#new or http://www.unibas.ch/mdpi/molecules/list98.htm#new You may obtain a free userID and password to access all these papers. Please contact with me directly to obtain the userID and password. For chemists interested in Internet application, a review paper by Dr. Henry S. Rzepa from Imperial College of Science, Technology and Medicine, London is of particular interest. His paper has html format also, at http://www.unibas.ch/mdpi/molecules/papers/30300094/30300094.htm Another interesting paper entitled "Review of the Molecule of the Month Website in 1997 " by Paul May from theUniversity of Bristol, U.K., at http://www.unibas.ch/mdpi/molecules/papers/30100016/30100016.htm is also related to chemical application of internet. The short notes of the MolBank section publishes html format so far. In order to have a fixed layout for the short notes, from the next issue, we will also publish pdf format. All the papers published in Molecules (ISSN 1420-3049, CODEN: MOLEFW, Vol. 1, 1996; Vol. 2, 1997; Vol. 3, 1998) have been indexed and abstracted by several leading indexing and abstracting services, including Chemical Abstracts; Science Citation Index Expanded; Research Alert; Chemistry Citation Index; Current Contents/Physical, Chemical & Earth Sciences. All papers will be peer-reviewed, English corrected and have beautiful layout. If you have any suggestion, please let me know. Your contributions of either long review papers or research papers or short notes of individual papers are welcomed. Sincerely, Shu-Kun Lin Editor-in-Chief, Molecules --------------------------------------------------------- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland MDPI http://www.mdpi.org/ Molecules http://www.mdpi.org/molecules/ ECSOC-2 http://www.mdpi.org/ecsoc-2.htm e-mails: Lin(a)ubaclu.unibas.ch Lin(a)mdpi.org Tel. +41 79 322 3379, Fax +41 61 302 8918 -------------------------------------------------------- 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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ECHET98: E-Conference on Heterocyclic Chemistry:
by Rzepa, Henry 09 Mar '98

09 Mar '98

<bold><color><param>FFFF,0000,0000</param>ECHET98: Electronic Conference on Heterocyclic Chemistry. </color></bold>An Electronic conference for discussing Heterocyclic Chemistry will be held from 29 June - 24 July 1998, Both the World-Wide Web and electronic mail will serve as delivery mechanisms. The meeting is organized by the International Society for Heterocyclic Chemistry and supported by the Royal Society of Chemistry Perkin Division Heterocyclic Group. The latter two groups normally organize an international conference every two years. In 1996, it was decided to sponsor an electronic conference in the alternate year between face-to-face meetings, following the success of the ECTOC (Electronic Trends in Organic Chemistry) conferences in previous years. We suspect you will find this format both chemically compelling and surprisingly easy to use. Perhaps, collaborations that result from participating in ECHET98 can be followed up at the face-to-face 1999 meeting! With the exception that reported work is expected to have some relationship to heterocyclic chemistry, no limitations are placed on the scientific content of accepted papers. Special emphasis will be given to the following areas: (i) new synthetic methodology; ii) target-oriented synthesis; (iii) biologically active heterocycles; and (iv) computational heterocyclic chemistry. In a continuation of the ECTOC spirit, a "best-poster" prize will be awarded. Please encourage graduate students and all co-workers to contribute to this conference in order to make it a success we can build on. Keynote Plenary Contributions will include work from the following Research Groups: Hannes Froehlich (Vienna) Shuji Kanemasa (Kasuga) Alan Katritzky (Gainesville) Yasuyuki Kita (Osaka) Peter Kuendig (Geneva) Al Padwa (Atlanta) Will Pearson (Ann Arbor) Ron Warrener (Rockhampton) ECHET98 will continue the innovative style introduced with ECHET96 in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full color structure diagrams, "clickable" or editable reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, a conference "molecular hyperglossary", up to date access statistics for articles, and a prize for the "best poster". We are inviting you to consider contributing an article or poster to this event. The deadline for submitting an abstract is May 15th 1998. Further details can be obtained using any of the following procedures; 1. Connecting to the following World-Wide Web location; http://www.ch.ic.ac.uk/ectoc/echet98/ 2. Subscribing to the electronic mail list by mailto:majordomo@ic.ac.uk (ie sending a mail to majordomo(a)ic.ac.uk) the single line message (no signatures please); subscribe echet98 During the conference period of 29 June to 24 July 1998, postings to this forum will primarily involve dialog around the papers (Q's, A's, comments). Outside the conference period, we expect postings to be restricted to information about the event only. Discussion will be by e-mail (we find this works best across a range of time zones) by posting messages to echet98(a)ic.ac.uk At the end of the conference, we anticipate a CD-ROM will be produced that incorporates articles and posters, electronic discussions around them and other useful materials. We invite you to take part either as a presenter or a socractic participant in this new and evolving format. In either case, we look forward to having you join us on this "off-year" Heterocyclic Conference. Henry Rzepa; C. Oliver Kappe; Chris Moody Executive Committee of ECHET98 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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http://www.alcs.co.uk/declaration1.html
by Rzepa, Henry 09 Mar '98

09 Mar '98

Although not specifically a chemical theme, the subject URL does address how authors might define their rights in " emerging (publication) technologies". People occasionally mention to me that the "chemists" make much more use of such emerging technologies than many other disciplines. Certainly http://www.alcs.co.uk/declaration1.html is a robust and strong expression of our interests! It is also worth noting that the Internet Journal of Chemistry (http://www.ijc.com) supports many of the rights in the above declaration. Its one of the few chemistry journals that I know of that does. It would be interesting to see if many chemical authors think that the declaration above is likely to be implemented by very many publishers. 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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Call for Papers - Chemistry and the Internet
by Steven Bachrach 09 Mar '98

09 Mar '98

The Chemistry and the Internet conference will be held September 12-15, 1998 in Irvine CA. This conference will look into the current and future technologies and developments for chemistry using the internet. The Internet has become a major avenue for communication among scientists. This meeting will gather together the leaders and innovators in developing Internet resources for chemists, leading to discussions of what future innovations and direction will bring to chemists. Chemists who use the Internet on a regular basis, webmasters and web developers for chemistry sites, and web publishers will benefit greatly from this conference. In addition working chemists who want to learn from leaders in this high growth and high visibility area what the current and future value of the Internet will also find the conference of great value. Further information on the conference can be found at http://www.ijc.com/ci1/ There is an opportunity for 10 contributed talks within this meeting. Each talk will last for 20 minutes with a couple of minutes available for questions. Since there is a limited number of available slots for contributed talks, speakers are required to submit their abstract prior to May 1, 1998. The Organizing Committee will then determine the accepted talks and contact all speakers. Abstract submisison must be done using the online form at http://www.ijc.com/ci1/chemint98.form.html Please do not hesitate to contact the conference organizers if you have any questions. Steven Bachrach, smb(a)smb.chem.niu.edu Stephen Heller, srheller(a)gig.usda.gov Henry Rzepa, h.rzepa(a)ic.ac.uk -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb(a)smb.chem.niu.edu Fax: (815)753-4802 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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Java Molecular Editor
by Ertl Peter CP CHBS EXC 09 Mar '98

09 Mar '98

Dear colleagues, in Novartis in Basel we are using a locally developed molecular editor applet as an input tool to our intranet web-based molecular modelling system (see http://www.elsevier.com/inca/homepage/saa/eccc3/paper6/) In response to many requests we decided to make this applet publicly available. The editor enables easy creation / editing of organic molecules and passing SMILES of the molecule for further processing. Applet is small (40K) so the download time is quite acceptable. You can see the applet in action at Daylight site at http://www.daylight.com/pmsp This applet has been used also by Prof. Rzepa as a benchmark to test compatibility of various browsers (benchmark Java-1: Mol. Sketch) http://www.ch.ic.ac.uk/compat.html You can use it, provided you do not reverse-engineer it give credit to the author and Novartis Crop Protection AG put Novartis logo on the proper place in your site See the "Legal Stuff" section in the distribution for the details. Interested? Mail me and I'll send you the distribution. Greetings, Peter Ertl ======================================================== Dr. Peter Ertl Novartis Crop Protection AG Agro Research Computing R-1045.2.43 CH-4002 Basel, Switzerland tel. (+41)61-6972468 fax. (+41)61-6975541 peter.ertl(a)cp.novartis.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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"Unknowns" in Chemical Companies Catalogs
by Armel Le Bail 06 Mar '98

06 Mar '98

Hi, The definition for "unknown" is here "not included in the Cambridge Structure Database (CSD) nor in the Inorganic Crystal Structure Database (ICSD)" meaning that the X-ray crystal structure has not been determined. Most catalogs (Web-searchable or paper versions) of chemical companies do not indicate this essential point for solids : does the crystal structure has been determined from X-ray single crystal (or powder) diffraction data ? And this is a pity. It seems that these companies consider as sufficient that the X-ray powder pattern fits with one JCPDS-ICDD card (in case of inorganic products, because powder diffraction is not normally used for checking organic solids). The problem is that many JCPDS-ICDD cards even not give cell indexation (they also don't care with the information : is the crystal structure known ?). Examples can be found of compounds bought at a chemical company of which the structure was determined ab initio from powder diffracton data. Frequently the formulae are bizarre with an unprecise number of water molecules (want one example ? see for instance Zr(OH)2(NO3)2 4.7H2O J. Solid State Chem. 94 (1991) 27-35). Incidently, this means that sometimes you may buy rather undefined products...:-( So here is my question. I was searching for unknown compounds, inorganic and organic stable solids, available in large quantity from chemical companies, preferably exclusively in powder form. These companies were unable to produce for me the list of their "unknowns" compounds (i.e. with undetermined crystal structure). Has somebody yet compared the CSD and ICSD databanks with catalogs from chemical companies, and found "unknowns" ? More efforts should be asked from these companies. We, buyers, should require that they add one clear mention in their catalog : "unknown (or known) crystal structure". This is not difficult to check against the CSD and ICSD databanks. This would be the info that maybe the true composition is not as accurate as suggested by the vendor... The add could also consist in the entry number in CSD and/or ICSD (analogous to the CAS number) If you have identified such "unknowns" in catalogs please contact me. The target is the organisation of a Round Robin on ab initio structure determination from powder diffraction data. Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans cedex 9, France http://fluo.univ-lemans.fr:8001/ http://www.cybercable.tm.fr/~cristal/welcome.html 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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Young Chemistry Writer of the Year Award
by Bill Town 05 Mar '98

05 Mar '98

> ChemWeb Launches the International Young Chemistry Writer of the > Year Award. > > ChemWeb, in association with its webzine, The Alchemist, is > looking for the International Young Chemistry Writer of the > Year, 1998. > > For the first time, young chemists from every country in the > world are being given the opportunity to have their work > published and become $1000 richer, simply by entering this new > international competition. > > This is not about the production of a research paper, but a > chance for a topical, chemistry-related subject to be explored > in an original and informative feature-style article. > > We'll allow between 1000-2000 words, plenty of room to > tackle that burning issue. > > The winner, chosen by our panel of judges, will be announced at > the American Chemical Society fall meeting in Boston. As well as > receiving $1000, the winning article will also be published in > ChemWeb's webzine, The Alchemist, on 28 August. > > If you're 16-30 years old and interested in chemistry, then why > not stir up a reaction? > > Further details are available at http://ChemWeb/home/events.html > > ************************* > > Yours sincerely, > Lynsey Strouts > Marketing Executive > ChemWeb, Inc. > info(a)chemweb.com > > PS, If you know any young chemists, don't forget to tell them > about this great new award! > 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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