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:

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:

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:

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.

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:

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 purchasedPrice in GBP
HARDWARE AND PERIPHERALS
HDD 3.2 Gb Caviar130
RAM 32 Mb (2 x 16 Mb SIMM)60
Processor Pentium II 233/cache 512 + MB320
Monitor 15"235
Video card90
CD-ROM Drive (8x, IDE, Mitsumi) 35
Printer HP Laser Jet 6L275
SOFTWARE
MS Windows 95 140
Borland C++ 5.02 Development Suite270
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
TOTAL1755

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 Windows

    The 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 generator

    Formats 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 program

    Programs 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