Issue 50

Newsletter

Issue 50

November 1998


AGM and Annual Dinner

AGM Agenda

The 1998 Annual General Meeting will be held at 4.00 p.m. on Monday 7th December in the Council Room of the Linnaen Society, Burlington House, Piccadilly, London

Agenda:

  1. Attendance and Apologies
  2. Minutes of AGM held on 8th December 1997 in London
  3. Chairman’s report
  4. Treasurer’s report and subscriptions
  5. Membership Secretary’s report
  6. Newsletter report
  7. Constitution *
  8. Election of Officers and Ordinary members
  9. Election of President
  10. Targets
  11. Ernie Hyde award
  12. AOB

*Article 5.2.3 in the Constitution states that:
“Officers are elected for a period of two years, ordinary members are elected for one year only. Officers and ordinary members of the Executive Committee may submit themselves for re-election, but may serve for no more than 4 consecutive years at a time, except that an Officer may serve for a fifth consecutive year in order to complete a two year term”.

The Committee would like to propose the following change to the Constitution to allow the maximum period of service to be extended to 6 years:

5.2.3 “….Officers and ordinary members of the Executive Committee may submit themselves for re-election, but may serve no more than 6 consecutive years at a time, except that an Officer may serve for a seventh consecutive year in order to complete a two year term”

Current Officers:
Chairman: Janet Ash
Vice-Chairman: Peter Nichols
Secretary: Barbara Nicholson
Treasurer: Eleanor Ricketts
Membership Secretary: Gez Cross

Ordinary Members:
Rob Brown
Ian Bruno
John Holliday
Peter Rusch
Barrie Walker

Peter Nichols and Janet Ash have completed two years as Officers, but are willing to stand for re-election. Gez Cross has completed 4 years on the Committee, but is willing to stand for re-election, if members vote to change the Constitution.

Ian Bruno and Barrie Walker have completed 4 years on the Committee.

Any nominations for membership of the Committee should be made to the Secretary, Barbara Nicholson, by 1st December 1998.

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Invitation to CSA Annual Dinner

You are cordially invited to attend the CSA Dinner at 7.00 for 7.30pm on Monday 7th December 1998 at The Basil Street Hotel, Knightsbridge, London.

The cost is £30 to include one pre-dinner drink and 3-course dinner with wine.

Numbers are strictly limited so early booking is advised.

Please send a cheque for £30 payable to the CSA, with your name and address, to Janet Ash, The Roundel, Frittenden, Cranbrook, Kent, TN17 2EP, UK. Overseas members may pay on the night, but must book in advance.

About The Basil Street Hotel:

Those of you who attended the dinner at the Cadogan Hotel will be sorry to know that they were booked up over a year in advance for 7th December this year. However, we are following their recommendation in holding the dinner at The Basil Street Hotel – a rare example of a major London hotel still in private ownership. The hotel is a “treasure trove of fine paintings, tapestries, antiques and objets d’art, now discreetly adapted to provide contemporary comforts in the heart of fashionable Knightsbridge. The Basil Street Hotel serves you in the style of England’s most gracious age.”

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Reports

Patents and Competitor Intelligence

This one day meetng, organised jointly by the CSA and the RSC Chemical Information Group, was held in the Council Room at the RSC Headquarters in Burlington House on 8th October. Although entitled Patents and Competitor Intelligence, the meeting also covered the broader area of Competitive Intelligence, i.e. what is required for your company to remain competitve and not just to find out the threats to your company from your competitors. It is becoming increasingly apparent that patent literature can be a valuable source of competitor activity in the Pharmaceutical Industry. The meeting reviewed some of the software and services available to us in today’s market to address the issue of Competitor Intelligence.

The day began with the delegates, numbering around 40, arriving at the RSC headquarters to a warm welcome of coffee and biscuits; after which the morning session chaired by Gez Cross started with Wendy Warr taking the floor ‘Know your enemy and know yourself . . .’, she quoted from the ancient book, ‘The Art of War’ (Sun Tzu). 80% of the information required already exists as hard information in the form of patents, scientific literature, online databases, websites, annual reports – the list is endless, but where is the remaining 20%? Soft Information – frequently only obtainable through a network of people. Wendy explained how you can get information about mergers and acquisitions, marketing strategy and inside information through personal communication. She also covered such concerns as the ethics involved and the legal constraints.

‘Patent Intelligence is a useful tool to reduce risk’ said Julia Fletcher of Quisitor, our second speaker. This can influence strategically important decisions at different levels such as developing a product, marketing a product and taking stock of ‘lagging behind competition’. Some of the criteria she identified for patent intelligence were access to sources, availability of personnel, openness of recipients, justification of resources. The penalties at stake are very high, and better informed companies keep up with their competitors.

After a short break for coffee, the meeting resumed with Peter Steele of Current Patents showing how their recently launched patent alerting service “The Current Patent Gazette” can be used for data mining. The two things he stressed are the speed and added value associated with each issue of the Bulletin. Current trends in the process of drug discovery, statistical analysis using data visualising techniques such as histograms, spectral charts and radar charts were discussed. A new database for legal status data, with superior annotated data structure is in the making, Peter added. Introducing the Derwent Patent Citation Index, Jill Feldt of Derwent said, “Citations are a great way to identify your closest Competitor”. Assessing the strength of a company, patent holdings, gauging how innovative a company is, monitoring possible infringement of your own patents are areas where DPCI may help, she commented bringing the morning session to a close.

After a relaxed lunch of a variety of sandwiches, not forgetting the wine, the afternoon session opened with Doug Veal in the chair. He introduced the next speaker, Robin Payne from Zeneca. “The Quest for Competitive Advantage – Turning the Radar on” was the title of Robin’s paper, which highlighted the importance of identifying the ‘gaps’ and providing ‘Intelligence’ in order to increase the market share of your company. Illustrating further how Competitive Intelligence can be achieved by monitoring trends, spotting opportunities and threats, he explained the need for networking and the importance of an IT system that is compatible both within and outside the company. Barry Dunne, the Marketing Manager for CAS online products in the UK explained how patent trends can be teased out from STN databases. Detailing system features enabling multiple searching and analysing data, Barry demonstrated a previously recorded online session illustrating two of the newer commands ANALYSE and TRANSFER. The most recent addition, patent family data is almost there, he said – a test version possibly available at IOLIM, December, 1998.

After the tea break, Bill Town traced the history of ChemWeb which has grown from 1 employee in August 1996 to 21 and currently a membership of 45,000. Outlining the services it offers to the chemical community, he commented on the searching capability for chemical conferences (currently 4000), patent information, chemical supplier information, Chemdex indexing system and databases for business information. New databases added since February 1998 include IFI/Plenium (US claims), Beilstein abstracts, Micropatent and Medline. Anne Chapman from MineSoft concluded the presentations for the day with a paper on data mining tools. She outlined the principle behind data mining and its many applications in areas in the health system and financial companies. Different types of tools were discussed ranging from data visualisation tools to neural networks, decision trees and rule induction techniques. A demonstration of the software tools WizWhy and WizRule illustrated the capability to handle large data sets in a very short period of time.

The meeting came to a close around 4.30pm, but delegates were then treated to a splendid cheese and wine party, kindly sponsored by Derwent, Current Patents, MineSoft & ChemWeb. I felt that the day’s proceedings provided a good mix of some very helpful material on the subject and found the day to be very useful indeed.

Kitty Silva, GlaxoWellcome

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Chemistry and the Internet 1998-10-29

The first International Chemistry and the Internet conference, ChemInt ’98, held in Irvine, California, brought together around 90 people from 11 countries, as far afield as Kuwait, Australia, China and Finland. Steven Bachrach, Steve Heller and Henry Rzepa were the driving forces behind the conference, and the chief organizers. Following 18 months of e-mail and Internet communications with colleagues, they felt that it was time to gather together in person with fellow chemistry webmasters, and people who use the Internet on a regular basis as a chemistry resource, to discuss and exchange views. The aim was to evaluate the current status of the Internet and Chemistry and see where the future value of the Internet lies.

The Beckmann Center, National Academy of Sciences, Irvine, was one of the best conference locations I have attended with excellent well-managed facilities in an attractive setting. Lecturers must have been greatly reassured to find that whatever their technical requirements were for the presentation of the lecture, the facilities and trained staff were readily available. Although it was a bus journey away from the hotel, buses were laid on to transport everyone to the Beckman Center for a large breakfast each day before the lectures began.

Delegates assembled on Saturday evening, 11th September, for a reception in the Hyatt Regency Hotel and for the exhibitors to give a brief (very) introduction to what they were demonstrating during the course of the conference. The start of the conference was, coincidentally, marked by a massive increase in the use of the Internet, with 11% of all Americans logging on to read the Starr report!

On the Sunday morning, the meeting started with two lectures on Virtual Communities: the first by Wendy Warr on Virtual Communities in Chemistry and the second by Barry Hardy of VEI on Virtual Conferencing: Chemists discussing Chemistry. >From these opening lectures, you could have no doubt that ChemWeb, one of the 3 commercial sponsors of the meeting, with a current membership of over 45,000, was aiming to be the premier world-wide one-stop-shop for chemistry. For those ChemWeb members who were unable to get to Irvine, there was the opportunity to log on and access 6 of the lectures from anywhere in the world. These were broadcast live through VEI in the ChemWeb auditorium and transcripts are available at http://chemweb.vei.co.uk. In addition to describing the virtues of a virtual community, Wendy mentioned the problem of copyright and the potential disadvantage of a monopoly if a truly one-stop shop developed. Barry’s lecture was given from the PC as a virtual lecture, with the screen image projected for the delegates to see exactly the same as the people taking part virtually. He showed how the use of a whiteboard could enable 2 chemists in different locations to discuss, and each make modifications to, a chemical structure drawn on the whiteboard on their screen.

Each session at ChemInt’98 included two invited speakers and two contributed talks. Session 1 covered “Content” and contributed lectures were given by Bill Langton from Tripos and Xiaoxia Li from China. Bill Langton replaced Paul Weber at short notice and talked about delivering chemistry on the Internet “After the honeymoon”. There was little on the Internet prior to 1995, then followed the honeymoon period with quick results and rapid increase in usage, particularly for e-mail. 80% of Internet use is not business related. The “Reality” is now upon us, where early promises are not met and developments take longer than expected. He concluded that it is time to focus on users’ requirements rather than just on the technology.

Xiaoxia Li was the only delegate from China at the conference and she introduced the ChIN (International Chemical Information Network) web site ( http://www.icm.ac.cn/~xxia/webchin/chin-t.htm) which includes links to chemical resources both from within China (in Chinese) and world-wide. About half the people who visit the site are from China.

After lunch at the Beckmann Center there was a chance to look at the poster session and the exhibits from around 10 vendors. Amongst the topics covered in the poster session were several demonstrations of the use of the Internet in education; the Internet Journal of Chemistry (currently available free on http://www.ijc.com); the MetaChem Internet gateway service ( http://www.ch.adfa.edu.au/metachem) and developments in CML, the Chemical Markup Language. Abstracts of the poster session can be found at http://www.ijc.com/ci1/Pabstracts.html.

Buses returned delegates to the hotel at 2.00 p.m. and a free afternoon enabled us to explore the local area. Major roads surrounded the hotel (notably the 405 Freeway from Los Angeles to San Diego) so going anywhere on foot was not really an option. Those of us fortunate enough to have access to a car had a choice of such local attractions as the splendid Fashion Island Shopping Mall or the beach. Due to the recent lack of summer weather in the UK, I headed straight for the Pacific Ocean to enjoy the sun and warm sea that have mainly eluded us in Britain this year! It was a typical Sunday afternoon at the beach – pretty crowded and difficult to park, but worth the effort.

Back to the Beckman Center for the evening for 4 more “Content lectures”, starting with Joost Kircz (Elsevier and the University of Amsterdam) speaking on “Modularity – a new paradigm for electronic scientific interchange”. He pointed out the differences between conventional electronic printing and the new methods of electronic publishing, where knowledge can be broken up into modules in which different concepts require different presentation and handling. A module can be anything from a block of text, to a group of atoms. The information should be stored once only and linked by pointers. A better understanding of the role of documents and user interface requirements is needed.

Michael Newman, Biology librarian at Stanford University, continued the theme of electronic publishing in his lecture on “Trends in Electronic Publishing: the High Wire Press Perspective”. Electronic publishing is not only much faster than conventional publishing, but can provide interaction between readers and authors, such as e-mail discussion, and can provide links to supplementary material and related information. However, there are problems with archiving (sites disappear), and a lack of standards. CAS has been abstracting electronic publications for the past 3 years, but does not abstract any supplementary material.

The two evening contributed talks were from David Martinsen at ACS and Nikolai Kopelev at ISI. David described the ACS production of Internet journals, where they use the DOI (Digital Object Identifier) to provide long-term access to digital information – whenever a URL changes, information is updated on the DOI server. At ISI, they have created the Web of Science with navigation by citations, covering over 8,200 journals allowing web access to reaction and structure data with multiple links to full text and document delivery.

The sessions on the Monday covering Tools started with Matt Hahn from MSI talking about “Web applications in Chemistry: so many tools, so little time”. The combination of possible client and server software, browsers, dynamic content, distributed communication and graphics tools leads to tens of thousands of different ways of building web applications. He suggested the only way to cope with this situation is to focus on a single client platform and use platform standard tools, and thought that the future lay in Microsoft tools (he was not paid by Microsoft!), using Windows and Active X. In contrast, the opening message from Dave Weininger in his talk on “Integrating chemistry with neighbouring information universes” was that diversity is good! The Internet allows cross field data integration. Methods must be developed to improve the integration across all the various fields related to chemistry (including chemical literature, reaction databases, combinatorial libraries, crystallographic data, spectral data and all the other types of chemical data) so that they can all be searched by content.

The next speaker, Peter Ertl, described how at Novartis they are trying to get the chemists to do the modelling at the desktop. The advantages of molecular modelling through the World Wide Web are that no special training is required, there is easy system maintenance and upgrading, zero licence costs and no limitations concerning the number of users. There are, however, limitations to the systems and chemists are warned of these.

Wolf-D Ihlenfeldt talking on “Chemical Dataflow programming in a WWW environment” thought that there were too many programs available for problem solving with computational/chemoinformatical methods. He proposed a new modular infrastructure that can handle all kinds of data. At the University of Erlangen-Nuernberg, they have developed the CACTVS toolkit as a platform-independent general chemical information manager which will run in a web environment.

The session on Tools continued with Henry Rzepa discussing Meta-data, MIME, Markup and Models in his talk on “Chemical needles in Haystacks”. The use of properly structured Meta-data (using for example the Dublin Core standard) can significantly improve retrieval of information on the web. There is a need for self-describing chemical information and for an indexing/searching resource in chemistry. Chemical Markup language, XML, provides a suitable method of describing chemical objects. Some level of authentication is also needed, e.g. via the Belsign Agency.

Collaboration was the key point of Nestor Zaluzec’s talk on “TelePresence Microscopy Collaboratory and DOE 2000”. The Argonne National Laboratory has set up (http://tpm.amc.anl.gov/mmc) an Advanced Analytical Electron Microscope which can be accessed and shared world-wide through the Internet. Through the sharing of expertise, data, instrumentation and programs work can be achieved faster and more effectively. The use of encryption for security is sufficient to avoid putting valuable assets at risk, but does not inhibit the use of the machine. In addition to major international research projects, the machine can be used in the classroom for education. However, in spite of the sophistication of the machine and system, it is still necessary to send or manually deliver the sample to place in the Microscope!

In the two final contributed talks in the Tools session, Paul Selzer described “Telecooperation in Spectroscopy/Infrared spectrum prediction and interpretation via the Internet”, and Valeri Kulkov from ACD/ILAB discussed “Connecting Distributed Chemical Information Resources to a Unified Web Front-End.” Both of these lectures were of particular interest to spectroscopists. Paul Selzer, from the University of Erlangen-Nuernberg, described a method of simulation of infrared spectra using a combination of neural network and structure coding. The method is available via the internet but as yet is not widely used.

At ACD Labs, they have developed an Open Server Interface to the Interactive Laboratory (Ilab), which is a platform independent web interface to chemical property prediction programs. There is a free structure drawing module available from http://www.acdlabs.com/download and several other free services, but the property prediction programs are available either by subscription, or on a pay-as-you-use basis. In developing the software, they are using existing standards, such as XML and CORBA, to make all their software interoperable, and they maintain an intuitive standard user interface.

The final day of the conference covered Education. Tim Brailsford described the virtual chemical education courses that have been set up at Nottingham University in the Virtual School of Molecular Sciences. The courses are totally different from conventional courses and even from the Open University distance learning programmes (which may be computer-aided courses). In Virtual education, the emphasis is on learning by doing. There are short courses in Bioinformatics, Java programming and XML, but there are also courses leading to a Certificate or a Diploma in Structure based drug design. The technology used for the courses is platform independent, easy-to-use and robust.

Mark Winter, in his talk on “Making Chemistry available via the WWW for Education”, expounded the virtues of a Macintosh and the use of Hypercard for the production of databases, graphics and as an engine in CGI applications for chemistry. He described the development of ChemDex, Web Elements and the Sheffield Chemputer. ChemDex is a directory of chemical web sites (available as a searchable version through ChemWeb – ChemDex Plus) and Web Elements enables details of all elements to be displayed. Statistics of the use of Web Elements showed that people were particularly interested in, or at least attracted to, the precious metals, but Mark added that there appeared to be some correlation between the popularity of atoms and their abundance in sea-water! The Sheffield Chemputer can be used to compute isotope patterns, oxidation numbers etc. It is important that the technology is used to enhance the learning result and not used just because of its availability.

The last two contributed talks in the Education session were given by Alan Tonge from Imperial College, who described “VChemLab: a virtual chemistry laboratory”, and David Bernhardt from the University of Syracuse talking about the CSIR Web service (Chemical Software and Information Resources). At Imperial College, a small-scale interactive internet-based application has been developed for laboratory and teaching applications, using Javascript. They are also developing a system to handle over 100,000 compounds accessed from a remote database, using Java-based Distributed Object Computing. The CSIR Web service aims to make chemistry software easier to find and use by providing a Chemistry Software Exchange – a virtual repository for commercial and non-commercial software. In addition, they maintain an archive of chemistry-related mailing lists. CSIR does not aim to replace, but rather to co-operate with existing services to make the information more organised and easier to find.

In summing up the conference, Henry Rzepa concluded that it had covered a wide spectrum from the current reality of the state of Chemistry & the Internet, to philosophical visions of the future. Such discussions between delegates cannot be achieved by virtual interaction, and ChemInt’99 has already been planned for September 25th-27th 1999 at Georgetown University in Washington DC. Full details will be available on http://www.chemint.org. Europe could be the venue for the year 2000.

It was an excellent meeting – I heard a number of delegates say that it was the best they had ever attended. It was a pity that there were no applications for the CSA student bursaries that were offered. Thanks to all the organisers for all the work they put into it and I look forward to the next one. It would be good if more end-users could be attracted to attend, so that the desire expressed by several lecturers can be met – to satisfy the end-user rather than concentrate on the technology.

Janet Ash, CSA Chairman ash@euronet.nl

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PDR The 40th AGM of the PDR

The Pharma Documentation Ring (PDR) held its 40th Annual General Meeting (AGM) in Montpellier, France from the 30th September to the 2nd October 1998. The PDR is an industry association whose members represent the information departments of the leading R&D-based pharmaceutical corporations. The membership, which consists of 25 multinationals and which were all represented at the meeting, accounts for ca. half of the total global turnover ($245 billion) of ethical drugs in 1997 i.e. 17 of the top 20 pharmaceutical companies were represented at the AGM. This year’s successful meeting, superbly organized by Sanofi Recherche, was attended by ca. 50 delegates from the member companies, with Eli Lilly being present as a guest. In addition, 10 former members, including 3 past PDR Presidents, participated in the special 40th anniversary celebrations. PDR Annual General Meetings are attended by member companies along with invited guests.

To mark the 40th PDR anniversary and the approaching millennium, three invited speakers gave their vision of different aspects of the pharmaceutical information scene in the 21st century. The speakers, Ian Tarr, Current Drugs, J. Prous, Jnr. (Prous Science) and Sandra Ward, Glaxo Wellcome, discussed new technologies, together with the challenges and opportunities for both publishers and information service depts. within the pharmaceutical industry. The need to address quality issues along with the rapid pace of change and the requirement to adapt quickly to the new environments affecting both information providers and consumers were common themes throughout these thought-provoking presentations.

Selected highlights from the presentations and ensuing discussions were:

  • all 25 PDR companies now have well established intranet-based information services and the focus now is in optimising the benefits from this important technology
  • extranets are increasingly being used as a way of obtaining secure access to large volumes of external information
  • PDR companies are continuing to migrate their CD-ROM applications to an intranet environment, to overcome the known problems associated with networking CD-ROMs. However, due to the non-availability of intranet-compatible versions of some major commercial information sources or due to the high cost in individual cases of the intranet versions, a number of companies are connecting CD-ROM applications directly to their intranets thereby also overcoming the known networking problems.
  • high year on year price increases for some paper-based journals continues to challenge PDR Company budgets and a perceived need to exploit the electronic medium will inevitably lead to the cancellation of some paper based subscriptions
  • there has been considerable growth in the number of scientific, technical and medical journals available in electronic form. Most PDR companies have already provided their R&D staff with access to some electronic journals. Further growth in this area is anticipated.
  • the PDR will establish a joint PDR/Publisher Forum with a small and selected group of publishers to develop a model draft licensing agreement for electronic journals. This follows a successful spring PDR meeting in Bracknell, UK on electronic journals attended by PDR representatives, publishers, subscription agents and other interested parties.
  • the timeliness of pharmaceutical patent information from the main database producers – Chemical Abstracts Service and Derwent Publications Ltd has continued to improve. A detailed comparison of the coverage of the two leading patent current awareness products – Patents Fast Alert (Current Drugs) and Patent Previews (Derwent) revealed interesting results on the varying degrees of overlap of these two products
  • CrossfireplusReactions (Beilstein Informationssystems), which is being used in-house by nearly all the PDR Companies, continues to be a rich source of chemical information. Use of SCIFINDER (CAS) by PDR companies is growing rapidly and this product is generally being viewed as complementary to Crossfire.
  • markedly increased interest by companies in the areas of competitive intelligence and knowledge management, together with the realisation that levels of information literacy needs to be raised within PDR Companies
  • developments in proposed EU Copyright legislation and the introduction of further national licensing schemes continued to cause concern to some delegates
  • Continuing uncertainty over the long term support of in-house TRIP database applications.
  • The June 1998 survey on commercial drug development product files licensed by PDR member companies indicated that while the Pharmaprojects file (PJB) is still the most widely installed source with 23 installations, the IDdb (Current Drugs) file has more than doubled its customer base within the PDR to 16 companies, partly due to the improvements made in this information system over the last year and its use of advanced intranet technology. In general, the results of an analysis on the accuracy and the currency of the information in the commercial drug development product files produced disappointing results – these aspects are a major cause for concern.
  • The 41st PDR AGM, to be held on 29th Sept. – 1st October 1999 in Bagsvard, Denmark, will be hosted by Novo Nordisk.

The PDR survey conducted amongst members at the recent Montpellier meeting indicated a very high level of relevant and quality presentations by delegates. An individualistic approach to the different topics was strongly evident, helping to make these AGMs one of the annual highlights of the information scene in the pharmaceutical sector. A report on last year’s PDR AGM can be found in the journal – Drug News and Perspectives, 11 (1) 58 – 63 (1998).

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ChIN

Getting a General Picture of Chemistry Resources on Internet through ChIN’s Web Page

Xiaoxia Li
(Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, P.O. Box 353, Beijing 100080)

ChIN (the international Chemical Information Network) was initiated in 1990 by UNESCO. It is now one of the FACS (Federation of Asian Chemical Societies) projects, and there is a ChIN’s symposium in combination with the Asian Chemical Congress every two years. The construction of ChIN’s web page started in November 1996 under support of Beijing Office and Jakarta Office of UNESCO. Now the page has become the best chemical site with comprehensive directories of chemical resources on Internet in China. There are two goals for ChIN’s web page, one is to archive ChIN’s activities, another and the more important one, is to help chemists be aware of the fast development of chemical resources on the Internet and make use of them.

More than 600 selected chemical sites on the Internet are indexed on ChIN’s web page under 20 categories up to now. The subjects of the indexed categories are carefully selected to cover the basic tools such as chemical databases and software, to include the basic chemical information about meetings, organizations, mailing lists, books and patents, to reflect the new Internet applications in chemistry such as e-journals, e-conferences, on-line chemical catalogues. The category titled with “Other Selected Chemical Resources on Internet” is a list of gateways to other comprehensive indexes, similar to ChIN’s web page, both on general resources or resources by field in chemistry on Internet. The category “Chemical Resources and Services in China” on ChIN’s page can help chemists to keep one eye on the development of chemical resources in China. A newly added item on ChIN’s page is the English abstracts of a Chinese journal “Computers and Applied Chemistry”.

A summary page is created for most of the chemical resources included on ChIN’s page. The summary page introduces the indexed resource briefly, provides direct links and brings related information together, traces updating history of the resource if possible, which might be helpful for the users to decide if the resource is what he needs before connecting to the resource site. The copy of ChIN’s page can be potentially used as an off-line information base. The full-text searching of ChIN’s page is performed among the summary pages for more precise and fast locating of information on ChIN’s page.

The ChIN’s page is intended to be an Internet based consulting tool for chemical information in the long term. So categories of “How to Find Property Data” and “How to Find the Information about a Specific Problem?” are created to accumulate expertise from postings in mailing lists and newsgroups, which can often provide useful clue for chemical information.

ChIN’s page is updated frequently but not regularly. About 50% of visitors to ChIN’s page are from China. Please visit ChIN’s page for more details about it at:

http://www.icm.ac.cn/~xxia/webchin/chin-t.htm

* ChIN’s page is now partly supported by National Science Foundation of China (29773051)

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Meeting announcements

ACS/CINF Spring Meeting

The ACS Division of Chemical Information is organizing a symposium on “Data Mining Chemical Information Databases” for the Spring 1999 American Chemical Society meeting to be held in Anaheim CA, March 21-25 1998. The symposium is co-sponsored by the ACS Divison of Computers in Chemistry. This symposium will focus on techniques for data mining databases of textual or textual and substance representation chemical information. Data mining can be viewed as the process of analyzing databases to automatically discover and extract relationships and, typically, to make predictions based on these relationships. Data mining techniques are being increasingly used for trend analysis and in support of scientific and business decisions. An example of a chemistry-related use is substance-property relationship discovery. Some of the techniques used in chemical information data mining include similarity search and clustering, expert systems, neural nets, genetic algorithms, and classification trees. Also, methods are needed to verify the accuracy and reliability of the discovered relationships and the subsequent predictions. Papers are invited which discuss the use of such mining and verification techniques involving aspects of textual chemical information. If you are interested in submitting a paper for this symposium, please e-mail the title of your paper by October 9th, if possible. The due date for the ACS abstract is November 16th. Also, if possible, please use the electronic version of the ACS abstract which can be obtained from http://www.acs.org/meetings/abstract/absdown.html

The CSA is also co-sponsoring a session at the ACS/CINF Spring Meeting on “Online Services in the Internet Era”. Further details will be available on the CSA web site in due course.

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Fifth International Conference on Chemical Structures

Sunday, June 6 through Thursday, June 10, 1999 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands

Sponsors:

  • Chemical Structure Association (CSA)
  • Chemistry-Information Division of the Society of German Chemists (GDCh)
  • Division of Chemical Information of the American Chemical Society (ACS)
  • New Swiss Chemical Society (NSCS)
  • Royal Netherlands Chemical Society (KNCV)
  • Royal Society of Chemistry, Chemical Information Group (RSC)

With the Fifth International Conference on Chemical Structures we continue this well established conference series. The series begun in 1973 as a workshop on “Computer Representation and Manipulation of Chemical Information” sponsored by the NATO Advanced Study Institute and thereafter was held under its new name in 1987, 1990, 1993, and 1996. The 1999 Conference should continue the high standard of technical presentations and discussions that characterized all previous conferences.

The Leeuwenhorst Congress Center in Noordwijkerhout is a modern comprehensive center near Leiden in a quiet rural setting close to the dunes and the beach. The Center is located between Amsterdam and Den Haag and readily accessible from major European cities by train or automobile. The conference will consist of several plenary sessions and an extended poster session; all submitted papers will be reviewed by a Scientific Review Committee. Additionally, there will be a new-product review session and exhibition featuring both commercially available software and databases as well as software from research projects. Because of significant additions to the facilities at the Congress Center a large area (Atrium) adjacent to the lecture hall will be used for the exhibition and posters, open on Monday and Tuesday from 9 am to 10 pm.

Note: Detailed information about the conference, including “Call for Papers” and registration, will be available at the end of October on our website (through ChemWeb) and on several listservers. All correspondence for this conference will be in electronic format.

Scientific Review Committee:

  • Professor Johann Gasteiger, University of Erlangen – Nurnberg
  • Dr. Vincent van Geerestein, N.V.Organon
  • Dr. Guenter Grethe, MDL Information Systems, Inc.
  • Dr. Gerald Maggiora, Pharmacia & Upjohn, Inc.
  • Professor Peter Willett, University of Sheffield

Topics that are likely to be presented at the conference are listed below, but we welcome contributions in any aspect of the computer handling of chemical structure information.

  • Combinatorial chemistry and molecular diversity:
    • library design and method validation
    • manipulation of large libraries of structures and associated data
    • virtual libraries, applications and new methods
    • clustering and diversity analysis
    • synthetic methodologies
  • New media and methodologies
    • web technology and its effect on chemical information
    • electronic publishing
    • exchange formats
  • Molecular modeling and managing three-dimensional databases
    • use of modeling in new compound discovery
    • computational methods
    • representation and searching of conformationally flexible compounds
    • molecular similarity
  • Chemical synthesis
    • representation and searching of chemical reactions
    • prediction of chemical syntheses and reaction products
    • post-search manipulation of large hitlists
  • Others
    • representation and manipulation of biomacromolecules, polymers, and inorganic compounds, including ceramic and composites
    • structure-activity and structure-property relationships
    • de novo and structure-based design
    • prediction of molecular properties
    • new algorithms for searching and managing chemical structures
    • structure elucidation

If you have any questions please free to contact me at the addresses shown below:

Dr. Guenter Grethe
MDL Information Systems, Inc.
14600 Catalina Street
San Leandro, CA 94577
USA
+1 510 895-1313 (ext.1430) [voice]
+1 510 614-3638 [fax]
guenter@mdli.com

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Awards

1997 CSA Trust Award report from Marina Molchanova

In June 1997, I applied for the Chemical Structure Association Trust Award. The main directions of my work, which is to be promoted by this award, are as follows:

  1. Porting of the SMOG program (a generator of chemical structures I wrote in 1992-1995 for MS-DOS) to different platforms to promote its wider use. The main task is porting to MS Windows 95/NT; porting (at least partial) to different clones of UNIX is also planned. This work is being done in collaboration with Dr. Sergey Trepalin (Institute of Physiologically Active Compounds, Russian Academy of Sciences).
  2. Participation in creation of program packages that would combine the SMOG program with other existing computer programs (e.g., software aimed at interpretation and modeling of spectra, at calculation of different topological invariants and construction of structure-activity regression models, etc.). This part of work is being done in collaboration with Dr. Olga Slovokhotova and Dr. Maria Skvortsova (Moscow State University, Department of Chemistry; Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences).
  3. Participation in creation of the ARGENT program (presumably for MS-DOS and Win32) aimed at design of new types of organic reactions and classification of known reactions according to the classification scheme suggested at Moscow State University (Prof. Serge Tratch and Prof. Nikolai Zefirov).
  4. Solution of actual chemical problems with the use of the aforementioned software.

The main part of this work is to be done during the next 2-4 years.

For successful fulfillment of this work, I needed:

  • to install a Win32 operating system (WinNT or Win95);
  • to install a compiler suitable for creating Win32 programs (for example, Borland C++ 5.x or Visual C++);
  • to upgrade my computer so that Win32 applications could be installed and run successfully;
  • to purchase some books describing the principles of programming for Win32 (in addition to the compiler documentation) and for UNIX.

All of this was done using the award of the Chemical Structure Association Trust as shown below.

Sum received: 2000 GBP (After bank transfer: 1965 GBP)

Items purchased Price in GBP
HARDWARE AND PERIPHERALS
HDD 3.2 Gb Caviar 130
RAM 32 Mb (2 x 16 Mb SIMM) 60
Processor Pentium II 233/cache 512 + MB 320
Monitor 15″ 235
Video card 90
CD-ROM Drive (8x, IDE, Mitsumi) 35
Printer HP Laser Jet 6L 275
SOFTWARE
MS Windows 95 140
Borland C++ 5.02 Development Suite 270
MISCELLANEOUS
Expendables used for preparing Ph.D. thesis and report(paper, transparencies, diskettes, cartridge for laser printer) 100
Books on software development and computer science (*) 100
TOTAL 1755

Remaining money to be spent = £210

(*) List of books:

  1. Herbert Shildt, MFC Programming from the Ground Up (Russ. transl.).
  2. David J. Kruglinski, Inside Visual C++ (Russ. transl., with CD-ROM).
  3. Craig Arnush, Teach Yourself Borland C++ 5 (Russ. transl.).
  4. Charles Calvert, Teach Yourself Windows 95 Programming (Russ. transl.).
  5. Margaret A. Ellis, Bjarne Stroustrup, The Annotated C++ Reference
  6. Manual (Russ. transl.).
  7. Stephen L. Nelson, Windows NT4 for Busy People (Russ. transl.).
  8. Helen Custer, Inside Windows NT (Russ. transl.).
  9. Patrick Naughton, The JAVA Handbook (Russ. transl.).
  10. Andrew Robachevski, The UNIX Operating System.

The present state of work is as follows:

  1. Porting of the SMOG program to WindowsThe general concept of the program GUI has been developed (menu, dialogs, molecular editor, output of results), and part of the necessary code (approx. 150 Kb) has already been written and tested (Win32, Borland C++, OWL 5.0).
  2. Creation of program packages using the SMOG generatorFormats for data transfer between programs have been developed, and program modules for such transfer are under preparation. The changes introduced to the source code of the SMOG program (Borland C++) serve to facilitate its interaction with other programs.
  3. Creation of the ARGENT programPrograms of similar functionality (SYMBEQ by Dr. Igor Baskin, RAIN by Dr. Eric Fontain, etc.) have been installed and tested in order to study their advantages and shortcomings. The C++ versions of program codes available for relevant algorithms are under preparation.

RELEVANT REFERENCES

  • Mentioned in the application as submitted for publication (and presently revised and either already published or accepted for publication in final form):
    1. Molchanova M.S. and Zefirov N.S. Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments. J. Chem. Inf. Comput. Sci., 1998, vol. 38, no. 1, pp. 8-22.
    2. Krukovskii I.M., Evtushenko A.V., Molchanova M.S., and Shlyapochnikov V.A. Qualitative Estimation of the Dependence between the Number of Energetic Compounds and Their Oxygen Coefficient. Izv. Akad. Nauk, Ser. Khim. (Russ. Chem. Bull.), 1998, no. 7, pp. 1304-1310.
    3. Evtushenko A.V., Molchanova M.S., Smirnov B.B., and Shlyapochnikov V.A. Computer Search for New C,H,N,O-Containing High-Energy Compounds. Zh. Org. Khim. (Russ. J. of Org. Chem.), to be published in no. 9 (1997).
  • Other recent publications and papers in press/in preparation:
    1. Molchanova M.S., Pivina T.S., Arnautova E.A., and Zefirov N.S. Computer-Aided Search for High-Density Energetic Compounds among Hydrogen-Free Heterocycles on the Basis of Di- and Tetraazasubstituted Naphthalenes and Their N-Oxides. Proc. Int. Autumn Seminar on Propellants, Explosives, and Pyrotechnics, Shenzhen (China), 1997, pp. 74-81.
    2. Molchanova M.S., Pivina T.S., Arnautova E.A., and Zefirov N.S. Computer-Aided Search for High-Density Energetic Compounds among Hydrogen-Free Heterocycles. J. Mol. Struct. (THEOCHEM), 1998, in press (accepted for publication in final form).
    3. Molchanova M.S. and Zefirov N.S. Structural Generation in Organic Chemistry: Methods, Problems, Prospects. Currently in preparation. To be submitted to Uspekhi Khimii (Russ. Chem. Rev.), 1998.

 

  • Other work of interest:
    1. November 1997: Participation in the Conference of Young Researchers at Zelinsky Institute of Organic Chemistry (Moscow, Russia). Title of report: “The Use of Structural Generation in Search for Compounds with Required Physicochemical Properties.”
    2. February 13, 1998: Ph.D. thesis defended. Title: “Computer Generation of Structural Isomers and Its Practical Use in Organic Chemistry.”

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    Patterson Crane award – Call for NominationsThe Columbus and Dayton, Ohio Sections of the American Chemical Society sponsor the Patterson-Crane Award for contributions to chemical information. It is international in scope and given in honour of two outstanding members of the Sections – Austin M. Patterson (1876-1956) and E.J. Crane (1889-1966).

    The biennial award consists of a $2,000 honorarium and a personalized commendation. The award is funded by a bequest of the Patterson family to the Dayton Section, by the Helen G. Crane Fund of the Columbus Foundation, and by the Patterson-Crane Award Fund of the Columbus Section.

    The Austin M. Patterson Award was established in 1949 by the Dayton Section to acknowledge meritorious contributions in the field of chemical literature and especially documentation of chemistry. Dr. Patterson, the first recipient of the biennial award, was recognized for his leadership in organic chemical nomenclature and his work as editor of Chemical Abstracts. There were 13 additional recipients of this award, including E.J. Crane, who was editor of Chemical Abstracts from 1915-1958. Subsequently, there was a desire to honour and establish an award in his memory. In February 1975 the ACS Board of Directors accepted a proposal by the Dayton and Columbus Sections for a jointly sponsored Patterson-Crane Award. There have been 11 recipients of the joint award.

    Criteria for the Award:

    Nominees should demonstrate outstanding achievement in the field of chemical information. Contributions of international significance may relate to design, development, production, or management of chemical information systems or services; documentation of chemistry, including production of original works, editorial work, or chemical library work; or other chemical information-related areas. It is not required that a nominee be a member of the American Chemical Society.

    Nominations must be in writing and should include the nominee’s contributions to the field and an evaluation of his or her accomplishments. A biography and bibliography of publications and presentations supporting the nomination should be enclosed. Seconding letters are required.

    The Award Committee must receive one copy of the nomination materials by January 31, 1999. Send nominations to:

    The Patterson-Crane Award Committee
    Judith Watson, Chair
    c/o ACS Columbus Section
    P.O. Box 3012
    Columbus, OH 43210

    The committee encourages the resubmission of nominations made in 1997. A re-nomination letter with an update of pertinent activities for the last two years is required.

    Selection Jury:

    The Patterson-Crane Award Selection Jury consists of three members of the Dayton Section, three members of the Columbus Section, and the Chair of the American Chemical Society’s Division of Chemical Information (or his or her designated representative).

    Presentation of the Award.

    The award is presented biennially in odd-numbered years during May or June. If appropriate, the award dinner is held in conjunction with a Regional Meeting or a chemical information symposium. In 1999, the award will be presented at a dinner to be held on Tuesday, June 22, 1999, in conjunction with the ACS 31st Central Regional Meeting in Columbus, Ohio. The recipient is expected to give an address at the time of the presentation of the award.

    PAST RECIPIENTS OF THE AWARD

    1949 – Austin M. Patterson
    1951 – Arthur B. Lamb
    1953 – E. J. Crane
    1955 – Howard S. Nutting
    1957 – Melvin G. Mellon
    1959 – Leonard T. Capell
    1961 – G. Malcolm Dyson
    1963 – W. Albert Noyes Jr.
    1965 – Elmer Hockett
    1967 – Melville L. Wolfrom
    1969 – Herman Skolnik
    1971 – Charles D. Hurd
    1973 – Pieter E. Verkade
    1975 – William J. Wiswesser
    1977 – Benjamin H. Weil
    1979 – Dale B. Baker
    1981 – W. Conard Fernelius
    1983 – Eugene Garfield
    1985 – Bruno J. Zwolinski
    1987 – Kurt L. Loening
    1989 – George E. Vladutz
    1991 – David R. Lide, Jr.
    1993 – Hideaki Chihara
    1995 – Arthur E. Martell
    1997 – Derek Horton

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    Company and Product News

    ACDACD is giving away its structure drawing applet.

    The URL is
    http://www.acdlabs.com/products/java/sda/

    Suggestions, comments, opinions, etc. are welcome!

    Here is an excerpt from the applet’s home page:

    ACD Structure Drawing Applet (ACD/SDA) is a complete structure drawing, editing and visualization tool written in Java that can be incorporated into HTML documents. The applet can be used for composing substructure queries to databases and visualizing results. Unlike platform-dependent plugins or ActiveX controls, the applet runs in the same way on any hardware platform or operating system – the only requirement is a Java-compatible browser such as Netscape 2.0 or later or MS Internet Explorer 3.0 or later.ACD Structure Drawing Applet is fully compatible with JDK 1.0.2 specifications and does not cause problems even with the older versions of popular browsers such as Netscape Navigator 3.0. ACD Structure Drawing Applet is a chemically-intelligent applet. It understands valency and atom charges and sets them automatically as you draw your structure. If you make a mistake, the applet shows you where.

    The main applet’s features include:

    • drawing of any atom from the periodic system with or without a charge
    • drawing of single, double and triple bonds
    • automatic accounting of hydrogen atoms according to heavy atom’s valency and charge
    • moving and erasing selected parts of the structure or the whole structure
    • undo and redo function
    • drawing stereo bonds
    • zooming in and zooming out
    • predefined molecular templates
    • ability to add customized molecular templates
    • ability to attach template to an atom or a bond
    • floating window mode
    • exporting of the drawn structure into MDL/MOL file format ver. 8
    • loading of structure into the applet from the server
    • loading of structure into the applet by a JavaScript function call
    • composing substructure queries based on a drawn structure
    • GIF export of the graphic contents
    • removable toolbars for maximum structure visualization area
    • clean function for normalizing your molecular drawing (server support required)

    Please note that the applet is free for a non-commercial use. Commercial users, please contact ACD.Visit ACD/ILab at http://www.acdlabs.com/ilab/

    Val Kulkov
    val@acdlabs.com Phone +1(416)368-3435 Fax +1(416)368-5596
    Advanced Chemistry Development, Inc.
    133 Richmond St, Suite 605, Toronto, Ontario M5H 2L3, CANADA

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    CAS Announces Addition of Patent Family InformationSoon Scientists Will Be Able to Find Related Chemical Patents Easily Online

    LAUSANNE, SWITZERLAND, Sept. 15, 1998

    It will soon be easier to track the new chemistry in patents thanks to Chemical Abstracts Service (CAS), producer of the world’s most comprehensive databases of chemical information. Later this fall, CAS will make available online in the CAplus file on STN key information on related chemical patents, based on analysis by CAS scientists. CAS made this announcement at its European Conference being held this week in Lausanne, Switzerland.

    “Patents are a major source of new chemical information because much of the chemistry in patents never appears anywhere else,” said CAS Marketing Director, Suzan Brown. “The in-depth indexing and abstracting of patents by CAS scientists, combined with recent improvements in the currency of CAS patent coverage, make CAS databases a powerful and essential tool for patent searching. Now for the first time, this resource is enhanced by key information on related patents, providing scientists and information professionals with a more complete view of the chemistry disclosed in patents.”

    Soon after adding the patent family information to CAplus on STN – the version of the CHEMICAL ABSTRACTS (CA) database that is most current, with daily updating – CAS will make it available through other CAS products, Brown added.

    Every CAplus patent record will provide related patent information on two levels: closely related patents and, when available, extended family members. Information on closely related patents is important because it enables a user to quickly identify patent documents for a specific invention or chemical that were published in the searcher’s own language or that are more readily available. The new information that CAS provides with the extended family members enables users to easily view all those patents which have some relationship. “Scientists around the world rely on CAS for current, comprehensive and convenient access to chemical information,” said Brown. “The addition of related patent information to CAplus is one more step we are taking to help scientists get the information they need for cutting-edge research.”CAS, a division of the American Chemical Society, produces the world’s largest and most comprehensive databases of chemical information, including 14 million abstracts of chemistry-related literature and patents and more than 18 million substance records. CAS publishes Chemical Abstracts (CA), related publications and CD-ROM services; operates the CAS Chemical Registry; produces a family of online databases and offers the SciFinder desktop research tool. CAS operates STN International, a network of scientific and technical databases, in association with FIZ Karlsruhe in Germany and the Japan Science and Technology Corporation.

    Questions may be addressed to CAS customer service at 1-800-753-4227 or 614-447-3700. Send email to help@cas.org.

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    Beilstein Announces Major Enhancements to the CrossFire SystemFrankfurt, Germany — Beilstein Informationssysteme GmbH released today CrossFire 4.0. The latest version of Beilstein’s chemical information system offers improved access to the Beilstein and Gmelin Databases and functionality that will enable future links to chemical literature sources from Elsevier Science (Amsterdam), Beilstein’s parent company. CrossFire 4.0 offers several new features intended to assist scientists with searching for data and sharing information with other programs. CrossFire’s client, the Beilstein Commander, includes the following improvements:

    • More flexible query formulation…
    • Improved performance in displaying results…
    • Enhanced Data Export Capabilities…

    CrossFire 4.0 also offers better communication between the client and the server. The new release features a data encryption algorithm and support for firewalls, which makes the system more secure when accessed via the Internet, such as through CrossFire Direct. Additional administrative utilities make the system easier to maintain, while enhancements to CrossLink, the program that handles client/server communication in CrossFire, improve general performance.

    For complete information, please consult http://www.beilstein.com.

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    ACS acquires Hampden Data ServicesCOLUMBUS, Ohio- The American Chemical Society (ACS) announced today it has completed the acquisition of Hampden Data Services Ltd (HDS), a leading European chemical information software company. Organizationally, HDS will be aligned with Chemical Abstracts Service (CAS), the ACS division that builds and distributes the world’s largest databases of chemical information.

    CAS and HDS will work together to enhance the development of innovative chemical information software tools for scientists. ACS had been a minority shareholder in HDS since 1989, but moved to full ownership earlier this month.

    “Because HDS is a world leader in chemical information software, this closer association strengthens both organizations as well as giving CAS an additional base for its European operations,” said Robert Massie, CAS Director. CAS’ global operations include substantial sales across Europe.

    Founded in 1983 and based in the United Kingdom, HDS specializes in chemical and reaction substructure searching, particularly for CD-ROM and Internet products. It has authored or been a major contributor to many successful software packages used in the chemical information field, including CAS’ STN Express software, a widely used tool to facilitate access to STN International.

    “We have come to know HDS very well over the years, ” said Robert L. Swann, CAS Director of Information Systems. “We look forward to working with their talented software development team even more closely to develop new, innovative applications for our customers.”

    “HDS always has been committed to providing quality services and responding rapidly to our customers’ needs,” said Peter Nichols, HDS Managing Director. “We welcome this stronger relationship with CAS because we can combine the talents and knowledge of two leaders in providing scientists with greater access to the information they need.”

    CAS, a division of the American Chemical Society, produces the world’s largest and most comprehensive databases of chemical information, including 14 million abstracts of chemistry-related literature and patents and more than 18 million substance records. CAS publishes Chemical Abstracts (CA), related publications and CD-ROM services; operates the CAS Chemical Registry; produces a family of online databases; and offers the SciFinder desktop research tool. CAS operates STN International, a network of scientific and technical databases, in association with FIZ Karlsruhe in Germany and Japan Science and Technology Corporation.

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    CRC Press acquire Chapman & Hall Electronic Publishing list CRC Press of Boca Raton, Florida, has acquired the Chapman & Hall Electronic Publishing list. Their newly opened London office is managed by John Lavender, previously director of the Chapman & Hall Electronic Publishing Division, who commented: “After 12 uncertain months, we are delighted that the Chapman & Hall lists have found a good home with a company committed to high quality and strong sales activity. I am also delighted that the imprint Chapman & Hall/CRC will continue to be used on these products”.

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    Oxford Molecular1) DIVA Enterprise

    DIVA Enterprise is a highly visual, interactive and high performance tool for exploring and analysing the huge amounts of chemical and biological data available in today’s research environments. Originally co-developed with Glaxo Wellcome, the program focuses on addressing the real needs of scientists in discovery research. With DIVA Enterprise scientists can easily and quickly find the trends and patterns in all their research data, which helps them to identify the best drug leads and candidates. The easy-to-use, yet powerful techniques, are tailored to fit modern drug discovery processes – such as exploring the data from high-throughput screening and combinatorial chemistry.

    2) RS3 Discovery HTS v1.2

    RS3 Discovery HTS 1.2, with the performance and security that a 100% Oracle application brings, offers a comprehensive solution for managing the collection, processing and storage in Oracle of data from all types of screening experiments from HTS to complex in vivo screens.

    3) Chem-X

    A new user-interface has been added for the combinatorial chemistry data management capabilities of Chem-X. Combichem users will now find a much simpler and more streamlined set of task-orientated dialogs for creating generic reaction sequences, building libraries, enumerating and exporting libraries, and using the design tools for creating sub-libraries. A free demo CD-ROM is available on request.

    4) Tsar 3.2

    Tsar is a comprehensive and integrated QSAR package. QSAR plays an essential role in the lead optimization process of drug discovery and Tsar offers a common interface with access to everything scientists need to perform QSAR experiments. The latest version includes many valuable enhancements, including i) improved interoperability with RS3, the Oracle scientific database management system for chemical and biological data, and ii) the powerful recursive partitioning method, FIRM. FIRM is a predictive, decision-tree approach which allows researchers to identify those properties that are most important for assessing activity.

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    CS ChemOffice WebServer The CS ChemOffice WebServer transforms a desktop PC into a WWW information server. The ChemOffice WebServer lets scientists retrieve chemical structures and data from project files, use them in other chemical applications, and combine them with information obtained from departmental and corporate databases. Information retrieved from ChemOffice WebServer databases retains its chemical significance because the ChemDraw Plugin and the Chem3D Plugin add chemical intelligence to Web browsers; thus structures and models can be used in other chemical applications without re-entering or conversion. To share data using the ChemOffice WebServer, an administrator creates ChemFinder forms for searching and viewing data, and links them with ChemFinder. A wizard helps to turn the ChemFinder forms into Web pages that the workgroup members access with their plugin-enabled Web browsers. Administrators can use the databases of ChemOffice Ultra, obtain databases from numerous third-party information providers, or create their own databases.

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    Catalyst 4.0 from Molecular Simulations Catalyst 4.0 from Molecular Simulations Ic., is an integrated software environment that gives access to capabilities such as structure and query editing, generation of conformations, chemical-feature based alignments, automated generation of pharmacophore hypotheses based on structure-activity data, hypotheses clustering and merging, database search queries that combine pharmacophore and shape constraints, as well as text, substructure, pharmacophore, and shape-based three-dimensional database searching.

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    WebLab MedChem Explorer WebLab MedChem Explorer is a new web-based PC software tool for medicinal chemists. Modules are available for performing database searching, property calculation, geometry optimization, conformational generation, molecular alignment, and pharmacophore model generation. It automates common tasks and easily interfaces with corporate databases.

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    New Members and PersonaliaNew Members:

    Matthew Sparrowhawk works as Patent Analyst for Current Patents Ltd, part of the Current Science Group, providing background research on new patent applications and specifications from the pharmaceutical industry. He is a recent graduate of Durham University, where he gained both BSc and PhD, the latter studying direct fluorination reaction using elemental fluorine with Professor R.D. Chambers, FRS.

    Professor R.E. Hubbard is Director of the Structural Biology Centre at the University of York.


    Personalia

    Tad Hurst has been appointed Vice-President, pharmacoinformatics at Aurora BioSciences. He was formerly Vice-President of core software R&D at Tripos.

    Peter Willett has recently received the Distinguished Lecturer Award of the New Jersey Chapter of the American Society for Information Science, and has been awarded a Doctor of Science by the University of Sheffield.

    Greg Banik is now with MSI

    Springer has combined the activities of sales and marketing for print and electronic media in one division. Arnoud de Kemp has been named Director of this new division.

    Steven Goldby, CEO of MDL Information Systems from 1987-1998, is the new Chairman and CEO of Symyx Technologies, a combinatorial materials science company based in Santa Clara, California. Peter Cohan, formerly of MDL, has also joined Symyx Technologies.

    Phil McHale (former Editor of the CSA Newsletter) is now Director of Product Marketing at MDL.

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