Issue 47

Autumn 1997

CSA Annual Dinner


You are cordially invited to attend the CSA Dinner at 7.00 for 7.30 pm on 8th December 1997 in the Langtry Rooms, the Cadogan Hotel, 75 Sloane Street, London.

The cost is £27.50, to include:

Pre-dinner drink
Carpachio of Tuna and Monk Fish
Roast Breast of Guinea Fowl
Tarte Tatin of Pears
Half a bottle of wine per person

RSVP by 1st December

Numbers are strictly limited, so early booking is advised.

Please send a cheque for ¤27-50, payable to the CSA, with your name and address to
Janet Ash, The Roundel, Pound Hill, Frittenden, Cranbrook, Kent, TN17 2EP, UK
Tel/Fax: +44 (0)1580 852270 e-mail:

Overseas members may pay on the night, but must book in advance.

The dinner will follow the CSA Annual General Meeting, which will take place at 4.00pm on 8th December in the Council Room of the Linnaen Society, Burlington House, Piccadilly, London.

Some further information to tempt you to attend the CSA Dinner!

The Cadogan Hotel was the home of Lillie Langtry, famous actress, King's confidante and great beauty. It was also the site of Oscar Wilde's arrest on 5th April 1895 as recounted by John Betjamen:

"Mr Woilde, we'ave come for tew take yew
Where felons and criminals dwell:
We must ask yew tew leave with us quoietly
For this is the Cadogan Hotel".

The CSA dinner will be held in the Langtry Rooms.

According to Fay Maschler of the Evening Standard, the restaurant in the Cadogan is "An ideal place to take someone who likes to be handled with care". The chef, Graham Thompson "has a light, delicate touch which I think Oscar Wilde would have found aesthetically pleasing" (Valerie Grove, Country Homes & Interiors)

The selected menu is:

When you book for the dinner, please state if you require a vegetarian menu.

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CSA Annual General Meeting

The 1997 Annual General Meeting will be held at 4.00pm on the 8th December in the Council Room of the Linnaen Society, Burlington House, Piccadilly, London.


  1. Attendance and apologies
  2. Minutes of EGM and AGM held on 4th June 1996 at Noordwijkerhout
  3. Chairman's report
  4. Treasurer's report and subscriptions
  5. Membership Secretary's report; Selling of membership list
  6. Newsletter report
  7. Election of Officers and Ordinary members
  8. Constitution
  9. Targets
  10. Ernie Hyde Award
  11. AOB

Officers (Chairman, Vice Chairman, Treasurer, Secretary and Membership Secretary) are elected for a period of 2 years, and ordinary members for one year only, but all for a maximum of 4 years. The current Committee members are:

Chairman: Janet Ash
Vice-Chairman: Peter Nichols
Secretary: Barbara Nicholson
Treasurer: Andrew Poirrette
Membership Secretary: Gez Cross
Ordinary Members:
Rob Brown
Ian Bruno
Eleanor Ricketts
Barrie Walker
Peter Walsh

Andrew Poirrette and Peter Walsh have completed 4 years on the Committee and have to stand down.

Any nominations for membership of the Committee should be made to the Secretary, Barbara Nicholson, by 1st December 1997.

Members will be asked to vote on the following addition to the Constitution:

4.2.3 Life Membership will be offered to any person who is retired and over the age of 60, at a rate of three times the subscription for the year in which they qualify.

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Review of Targets

Following the 1996 AGM, the following targets were set by the Committee:

  1. Promote the Newsletter as a means of communication.
  2. Establish close links with similar organisations (e.g. MGMS, RSC, CINF etc).
  3. Look into putting parts of the Newsletter on the web.
  4. Promote conferences and meetings with other societies
  5. Look into the presentation of a Chemistry on the Internet workshop
  6. Aim to increase membership by sending newsletters to all attendees of N-96 and other incentives to increase the membership in other countries.
  7. Consider establishing a prize for best papers, software product, new product, database, IOLIM stand, Website etc.
  8. Produce an updated brochure/handbill to send to prospective members.

How far have we got with achieving these targets since the last AGM?

Four full Newsletters have been published and this new Web site has been set up. This web site contains much of the information in the Newsletters, in addition to details about the CSA, a list of the Executive Committee members, forthcoming conferences and meetings, and links to other related societies.

We have been in contact with the RSC-CIG, MGMS and CINF, with the result that joint meetings have been arranged. The CSA offered an Award of $210 to assist a US student to attend the 1997 Fall ACS meeting in Las Vegas, but there were no applications for the award. The CSA is a co-sponsor of the meeting on Chemistry and the Internet to be held in September 1998.

A highly successful 2-day hands-on Internet workshop was held in Sheffield in April 1997, and those who attended all benefited greatly. The June 1997 Newsletter included a report about the workshop from one of the satisfied delegates.

There has not yet been a major membership drive, but Newsletters were sent to everyone who attended the Noordwijkerhout meeting in June 1996. This resulted in several new members, and a number of people have joined through the Web site. A new publicity leaflet has been produced, and the Committee plan to set up a publicity sub-committee after the AGM to look into additional ways of promoting the CSA, particularly internationally.

The possibility of setting up a prize for a new product was considered, but the committee felt that there was sufficient activity in all the other target areas and it was agreed to postpone any discussion of this option until a later date.

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Russian Receives CSA Trust Award

Marina Molchanova from the Zelinsky Institute of Organic Chemistry has been awarded the 1997 Chemical Structure Association Trust Award. Marina is a researcher in the Laboratory of Mathematical Chemistry and Computer Synthesis, working on development and implementation of graph-theoretical and combinatorial algorithms for structure generation and other problems in organic chemistry. She has developed a Structural Molecular Generation package, SMOG, and will use the award to enable her to attend the International Course on the interfaces among Mathematics, Chemistry and Computer Sciences in Dubrovnik, Croatia, in June 1998. The £2000 award will also enable her to upgrade equipment and software necessary for her to continue her work.

The Award was announced by Bill Town, Chairman of the Trust, at the International conference on Chemical Information in Nimes on October 20th. This is the first time, the award has been presented at the Nimes conference. In previous years, the presentation has taken place at the International Online meeting in London, but the meeting no longer contains a chemical session.

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Forthcoming Conferences

Computational approaches to the design and analysis of combinatorial libraries

The Molecular Graphics and Modelling Society and the Chemical Structure Association are organising a joint conference on the computational analysis of molecular diversity, to be held in Sheffield, UK 14-16 April 1998. Topics that will be covered include: the design of diverse and focussed libraries; algorithms and methods for the selection of database subsets; the representation and searching of combinatorial libraries and analogous virtual databases; the design and use of both in- house and commercial software for diversity analysis; diversity indices; comparison of property-based and fingerprint-based (dis)similarity measures; and the integration of diversity analysis with other computational tools, such as docking and QSAR.

The full programme is currently in preparation, and contributions have already been accepted from speakers at:

Full details will be published on this Web site when they are available. Meanwhile, further information about the conference is available from Dr V.J. Gillet, Department of Information Studies, University of Sheffield, Sheffield S10 2TN, UK (tel. 044-114- 2222652, fax 044-1142780300, email

Chemistry and the Internet Conference: ChemInt’98

A conference on Chemistry and the Internet, co-sponsored by the CSA, will be held at the US National Academy of Sciences and Engineering Beckman Center in Irvine, CA, near Los Angeles, from 12th-15th September 1998. The conference is being organised by Steven Bachrach, Stephen Heller and Henry Rzepa, and will look into the current and future technologies and developments for chemistry using the internet. The meeting will gather together the leaders and innovators in developing Internet resources for chemists, leading to discussions of what future innovations and direction will bring to chemists.

The cost of the conference will be $250 for University, non-profit and government participants, and $400 for industrial participants, with a $50 discount for registration before 1st July 1998. The registration fee for students will be $100. All conference administration is being handled by Scherago International, Inc., 11 Penn Plaza, Suite 1003, New York, NY 10001 USA.

Draft details of the conference are given on and full details of the programme as it becomes available, will be added to this site.

Other conference info:

Exploiting Molecular Diversity: Small Molecule Libraries for Drug Discovery
March 2-4, Loews Coronado Bay Resort, Coronado, CA
Contact: Cambridge Healthtech Institute, 1037 Chestnut St, New Upper Falls, MA 02164
Tel. 617 630 1300
Fax: 617 630 1325

215th ACS National Meeting
March 29-April 2, Dallas, Texas
Contact: ACS Meetings, 1155 16th Street NW, Washington DC 20036-4899 USA,
Tel: +1 202 872 4396
Fax +1 202 872 6128

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Press Releases


Following the announcement by Beilstein Informationssysteme GmbH (Frankfurt) on July 25, 1997, on an agreement with VINITI concerning the worldwide marketing of VINITI's structural database covering the period 1989-2000 by Beilstein Informationssysteme GmbH, the InfoChem GmbH (Munich) and its subsidiary InfoChimia GmbH (Berlin) have taken legal action and have officially filed a lawsuit against the Beilstein Informationssysteme GmbH in the courts of Berlin. The legal action is based on several serious infringements of rights held by InfoChem's ( subsidiary InfoChimia GmbH (Berlin). The court hearing is settled for December 1997.


17 October 1997 - Elsevier Science to acquire companies from Current Science Group Amsterdam, The Netherlands

Elsevier Science announced today that it has entered into a definitive agreement with the Current Science Group (CSG) to acquire several companies. The CSG companies involved are BioMedNet Limited, ChemWeb Holdings Inc., Current Biology Limited, Current Chemistry Limited, Electronic Press Limited and Current Science Limited. Notable products and services included in the transaction are the community services BioMedNet and ChemWeb (the latter being a joint venture with MDL Information Systems Inc., a US based subsidiary of Elsevier Science Inc.), the journal Current Biology and CSG’s Current Opinion journal series.

Chairman of CSG, Vitek Tracz said: 'The next five years will see enormous improvements in the level and quality of service which publishers can supply to scientists. We will use the latest technological developments, the editorial talents of an outstanding team and a wealth of top quality relevant publications to create services and products able to respond to the great opportunities and the substantial challenges ahead'.

Geert Noorman, Publishing Director of Elsevier Science commented 'The CSG journals will undoubtably enhance the existing Elsevier Science portfolio of journals, in particular the Elsevier Trends range. In addition the Internet communities BioMedNet and ChemWeb hold great promise for all scientists who seek convenient access to scientific information. These ‘clubs’ provide even more choice for authors who already publish in our journals'

Steven Goldby, Chairman of MDL Information Systems said, "We have worked very successfully with Current Science for many years, and in particular have co-developed ChemWeb, one of the world’s leading electronic communities for chemistry researchers."

Alongside the development of ScienceDirect - an online host database, presently in its early release phase, which will include all of Elsevier Science’s academic journals and those of other participating publishers - Elsevier Science recognises the need for services targeted directly at the changing demands of its authors and readers. The acquisition of the CSG companies will greatly facilitate the development of such services.

CSG is a series of independent companies in the scientific publishing arena who have taken a lead in the development of electronic communities on the World Wide Web (their first two being BioMedNet and ChemWeb) and in the application of electronic technologies to the publication of research and review material for scientists (Current Biology, the Current Opinion series of journals for biologists and chemists and a number of electronic databases). The remaining companies within CSG (including Science Archive Ltd., Science Press Ltd., Current Medicine Inc. and Current Drugs Ltd.) will continue to develop their business with Richard Charkin as CEO.

Elsevier Science, with its headquarters in The Netherlands, is a member of the Reed Elsevier plc group, with offices in Europe, the Americas and Asia Pacific. It publishes approximately 1,200 scientific journals in all major scientific, technical and medical disciplines. It also offers a substantial range of database and electronic library products, including Elsevier Electronic Subscriptions which provides local electronic access to the journals it publishes.

Further information from: Elsevier Science, Geert Noorman +31 20 485 2813 Current Science Group, Richard Charkin +44 171 323 0323

© Copyright 1997, Elsevier Science, All rights reserved.

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Archives Available

In the CSA Archives are several copies of the book "Computer Handling of Generic Chemical Structures" edited by John Barnard and published by Gower in 1984. It is the proceedings of a conference organised by the CSA at Sheffield University in March 1984. If anyone would like a copy, please contact John Barnard on +44 0114 233 3170 or e-mail:

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New Member Information and Personalia

New Members

Antero de Abrunhosa, who is a Biochemist PhD student at the MRC Cyclotron Unit based at Hammersmith Hospital.

Don Walter who is responsible for Customer Support and training in Derwent's chemical and polymer indexing systems (amongst other things) at Derwent's North America Office.


Steve Jones has left Derwent and has moved to SmithKline Beecham at Harlow to work on combinatorial chemistry data systems. His new email address is:

Peter Willett has been honoured with the 1997 Distinguished Lecturer's Award by the American Society for Information Science.

Congratulations, too, to Gary Wiggins of Indiana University who has been named the 1998 recipient of the Herman Skolnik award of the ACS Division of Chemical Information.

Bill Town has been appointed a Visiting Professor at Sheffield University.

Bonnie Lawlor of UMI has been appointed to the Board of Directors of the Information Industry Association.

Rob Brown has moved to MSI, San Diego, where he is now Director of the Combinatorial Chemistry Consortium. His e-mail address is:

Andrew Poirrette has taken up a post at Zeneca Pharmaceuticals after completing postdoctoral work at Sheffield University.

Roger Upton has left Chemical Design Ltd. and joined Oxford Molecular.

Jorge Manrique and Bruce Gelin are now working for CambridgeSoft Corporation.

Paul Blower has retired after many successful years at Chemical Abstracts Service.

Tony Kent

It is with great sadness that we report the sudden death of Tony Kent on October 11, 1997. At this short notice we are not able to print a full obituary although we hope that someone who worked with him at UKCIS may contribute to a later issue of the newsletter. Electronic messages have appeared from Charles Citroen recognising Tony's contributions to EUSIDIC, and from the ICSTI Secretariat, acknowledging his services to their organisation.

Emeritus Members

At the last meeting of the Executive Committee, it was decided that Charles Citroen should be given Emeritus membership of the CSA in recognition of the work he has put into the field of Chemical Information of the years. In particular we are very grateful for all he has contributed to the organisation of the triennial Chemical Structure meetings in Noordwijkerhout.

Charles joins Prof. Mike Lynch who is our only other Emeritus member.

Life Members

Currently we have only 2 Life Members, Don Polton and Prof. Zefirov. Life Membership is available to any person who is retired and over the age of 60, but who wishes to retain their membership of the CSA, at a rate of three times the subscription for the year in which they qualify.

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Chemistry Webmasters III

Following the success of two previous UK Chemistry Webmasters meetings in 1995 and 1996, a one-day meeting, Chemistry Webmasters III, was held at the University of Oxford in July. Organised on behalf of the CLIC Consortium by the Royal Society of Chemistry, the meeting attracted about 80 delegates, mainly from academia, many of whom had considerable experience with the development of web sites.

After an introduction by Professor Graham Richards, the Director of Oxford Molecular, Henry Rzepa outlined the need to validate information from internet sites and then to publish the information on CD-ROM to give permanence and quality. The commercial web document management system, Hyperwave, was described by Omer Casher, and Mark Winter from Sheffield showed the advantages of designing web pages using style sheets. The last two speakers of the morning were Bill Town discussing how ChemWeb has combined electronic publishing with a club service for members, and Peter Murray-Rust, who described the transfer of chemical data on the internet, using CML (chemical markup language) and XML, the extensible markup language.

The afternoon included two parallel sessions, when delegates could choose to hear Peter Tebbutt of Cherwell Scientific describe ChemSymphony, a platform- independent set of interactive Java applets that allows 3-D molecular structures to be easily incorporated into HTML documents, and Hugh Cartwright from the University of Oxford, who discussed using the web for undergraduate physical chemistry practicals. In the other parallel session, Karl Harrison took delegates on an impressive tour of his virtual chemical laboratory and Gavin Cameron described the use of the Muscat full text search engine.

Following tea, and a chance to browse through a number of web posters, Mark Winter then presided over a forum at which several issues relating to the web were discussed in depth. The problem of lack of permanence was re-iterated, and copyright issues were extensively discussed. CAS indexing policy was mentioned and a detailed statement of their policy is given below. Additional problems that were outlined included the reviewing of web sites; the lack of quality; the frequent over-complexity; the problem of maintenance, and also the question as to whether or not web-based courses are likely to totally take over from teaching when the number of students in a class is very small.

Thanks to the RSC and Oxford University for a challenging and interesting day. It was valuable to anyone who is involved in the preparation or use of chemical web sites, but there were surprisingly few people from industry - were they put off by the fact that the meeting was free?!

CAS coverage of chemical information on the Internet

The CAS coverage of chemical information on the internet, as stated by CA Editor, David Weisgerber, was reported in a message to the chemweb list by Becky Allen of the RSC:

Chemical Abstracts Service (CAS) abstract and index coverage of chemical science resources on the Internet is currently limited to electronic-only journals and online web-based conferences.

Internet documents are selected for coverage on the basis of criteria that are similar to those applied to the corresponding printed journals and conference proceedings. These criteria are:

  1. The documents report new information of chemical or chemical engineering interest.
  2. They present information in a form similar to that of a scientific paper. This means that they present novel findings with some discussion of the experimental details, research, or theoretical considerations that support the findings.
  3. They identify authorship, either personal or organizational.
  4. They are publicly available (not necessarily free, but not restricted in some manner to a particular audience).
  5. They are expected to have some relative permanence or continued accessibility through a citable electronic address.
  6. They are original publications (i.e., they have not been published previously in another form or medium) and their content is expected to remain unchanged.

CAS coverage currently includes articles published in electronic-only journals and presented during online web-based conferences. It does not include pre-prints, news releases, websites, abstracts, or messages placed on electronic bulletin boards or listservs.

In the cases of established print journals that are also made available in electronic full- text forms, the printed journals remain the primary sources for CAS coverage.

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Las Vegas and the ACS Meeting - Impressions

The following reports aim to give those of you who didn’t get to Las Vegas for the ACS meeting a "flavor" of what you missed!

The scene is set by Bill Town:

"First impressions are always the most accurate impressions. I arrived in Las Vegas via San Francisco (a fifteen hour journey) feeling hot and tired and emerged from my plane to the sound of slot machines - there must be hundreds in the airport terminal building alone - I thought I was hallucinating! The theme was repeated at my hotel. Whereas, in the rest of the world, most hotels of any class try to convey a feeling of opulence and restfulness in their lobby areas, most Las Vegas hotels cram as many slot machines, and black jack and roulette tables into the lobby as they can. In fact in one hotel, the Stardust, finding the reception desk was quite a challenge. Gambling in Las Vegas is BIG business, a 24-hour business - aided by the absence of clocks in all casinos. Yes, I did gamble (on 25c slot machines - the last of the big spenders!) and yes I did win ($15 over the week)! Stories circulated of the big winners but, strangely, few stories of the big losers. My opinion of Las Vegas has not changed since I last visited 15 years ago - I hate it! But I must also note that it has become about five times larger and much greener in that time. With maximum temperatures over 100 degrees Fahrenheit (or 40 degrees Celsius), it appears as an oasis in the desert - until you land and hear the slot machines!"

Sheila Ash confirms that impression - but she did ultimately find a better side to Las Vegas:

"Las Vegas is the last place in the world that I would have chosen to visit. But, after the event, have my thoughts changed? Well, I must admit somewhat reluctantly that they have. But, I hasten to add, not without first verifying all my worst nightmares. Rows and rows of slot machines, each with their operator sitting zombified, quarters at the ready, finger attached to the button - where did the good old fashioned arm go to? So, you get off the plane and before you even collect your luggage, these armless bandits encroach from all sides. You escape into a taxi, but are caught again as soon as you step into the hotel lobby - am I in the right place? Is this really a hotel? Where’s the reception desk? It’s dark, there are no clocks - not even the usual line behind at the reception giving the time in London, Paris, Delhi, Bangkok, Beijing, Los Angeles and New York. Nothing - and did you notice the watchless wrists of the staff?! Bed - ah, a respite. Refreshed, I rise for breakfast ...agh! Video screens surround me - was that a waitress? No, only a Keno sales lady in disguise (a cross between a waitress and a bunny girl). Eventually, I make it out to the 103 degree heat - at least it’s not humid, so it’s better than New Orleans or Orlando. What can I say about the next few days, the ACS meeting itself? Well, I was manning a booth - not a huge meeting compared to San Francisco and certainly not much of a European presence for me. And so to the evening’s entertainment....walking along the Strip....sorry, it leaves me cold. It’s tacky, it’s too bright and glossy - neon lights even on a drug store. I feel like a Martian! We climb the Stratosphere Tower, just under 1100 feet and the tallest building west of the Mississippi, our elevator attendant explains. Who pressed the vocal accompaniment button? At the top, the view is good and the lights at least take on some beauty. But wait, what’s this, I’m being encouraged to risk all on the front seat of a roller coaster, in the dead of night at this height .....Woosh! Wow! A quick fix of adrenalin. Great! ‘Again, again, again’ I hear the child and the addict in me shout.

"And so to the last night. Let’s get away from chemists, computers, flashing lights and bleeping machines. We head out to the desert, just in time for sunset at Red Rock Canyon - this is truly awesome, man!! With big country to our rear ands, it did live up to its reputation. With our own bit of magic, we managed to wangle our way into their starlight lounge in our unacceptable regalia of jeans, T-shirts and shorts (I thought this was relaxed America?). But then what chance had they of keeping this group of intrepid Jazz lovers out! So my thanks to Rob, Alan and Mark for a wonderful evening, which changed by view of Las Vegas for ever!"

Back to the reality of the ACS exhibition, where Peter Nichols spent most of his time:

"If a meeting attracted some 8,000 to 9,000 attendees then it would, more often than not, be regarded as a success but not so as far as an ACS National Meeting is concerned! At some of their better attended meetings we are easily looking at in excess of 15,000 attendees.

"Maybe the fact that the meeting took place in Las Vegas in early September put a lot of people off? On a purely personal note, I had not visited Las Vegas before and I approached it with an open mind. I must confess to being taken in by its no pretence, no nonsense approach. Although it’s glitzy, brash, big (most of the hotels are like mini cities in their own right) and devoted to gambling, it does not pretend to be anything else. I assume that the ACS regard their meetings as mainly 'scholarly' events with a vast repertoire of Divisional sessions and papers covering all areas of chemistry from Agriculture to Polymers, and an Exposition of course (Exhibition to you and me on this side of the pond). Is this then the crux of the problem? Do they not sit comfortably together? Who am I to say, but the numbers show something.

"My minor contribution to this composite report is regarding the Exhibition because this is where I spent most of my time (and, before anybody else says it - the Bar). Most of the exhibitors I spoke to were not overly happy with their lot because of lack of 'traffic' through their booths. As an example, it really must be most disheartening to be giving a presentation at your booth to just one person. I even volunteered for a suitable fee to act as 'rent-an-audience' but was turned down flat (no fun some people!).

"So, from an exhibitor's viewpoint, at the end of the day, what's more important - the number of good "leads" you receive, the overall number of attendees or just being there? How do they measure a successful show?

"Over the last few years, a number of fairly prominent players in the chemical information field have ceased to exhibit at ACS meetings or have restricted their exhibiting to one meeting a year or the ones they anticipate will have a large turnout. Maybe, after all is said and done it’s just the way things are going and we have to learn how to change and adapt to this.

"Although not part of my official remit, I must just end by saying how much I agree with John Barnard's comments in the last issue of the Newsletter concerning the scheduling of COMP and CINF sessions."

Wendy Warr tells us some details about the exposition, but cannot give away too much information about the meeting!

"How do I condense a 120-page report into one paragraph and also ensure that my paragraph does not say exactly the same as everyone else's? What I'll do is just highlight three new items from the Exposition: ACS's ChemPort, ISI's Web of Science and ACD/Labs' ever-growing product range.

"ChemPort ( can be used to access leading journals on the Web and to navigate the Web sites of the AAAS, Academic Press, ACS Publications, RSC and Springer-Verlag. Articles of interest can be identified through an STN Easy ChemPort connection and CA abstracts for articles can be found. In 1998, ACS will publish articles on the Web as soon as they are ready to be published, which could be 2-11 weeks sooner than you could read them in print.

The Web of Science (preview at will provide a Web browser interface to the ISI citation databases but it is only the beginning of ISI's ambitious plans for services on the Internet. ACD/Labs are developing new products, and enhancements to old ones, so fast that this paragraph will be way out of date by the time it is printed. For example, there are six more spectroscopy and three new physical property products since the spring, ACD/CAS NAME has appeared and the company offers full integration with ISIS/Base.

"If you are really interested in 'News from ACS' hot off the press (free), you should visit ( during the week of the meeting, or soon thereafter. If you're prepared to pay about 60 pounds for a really detailed description, then, of course, I have to recommend my own reports. I assure readers that we hope to meet a year-end deadline for the Las Vegas report."


Gez Cross managed to attend the some of the CINF technical meeting, but had problems choosing between papers in parallel sessions:

"LasVegas was an interesting place for an ACS meeting - but it certainly wouldn't bother me if I never went back. It seems as if a large number of ACS groupies had the same thought, as the numbers seemed to be well down on a normal Fall (autumn) meeting. This was particularly obvious at the Exhibition where normally busy stands were generally pretty quiet. This was a shame as the technical programmes for both the Chemical Information (CINF) and Computers in Chemistry (COMP) Divisions were very good. The CINF programme included full day Sessions on Biotechnology Patent Information and Reaction Databases, unfortunately at the same time, so you had to pick and choose between them. Both contained some excellent papers. I suppose the highlight of the CINF programme had to be the 2-day Skolnik Award symposium in honour of Johnny Gasteiger. The Speaker list was like a Who's Who of Chemical Information with papers from many CSA stalwarts including Johnny himself, and one of the founders of chemical structure searching Jacque-Emile Dubois (whose paper I unfortunately had to miss to get my flight). I didn't get the chance to get into the COMP sessions."

"The highlight of the meeting was the 2-day Skolnik Award Symposium”. Congratulations to Johnny Gasteiger on receiving the Skolnik Award - Johnny himself tells us about the programme:

"The presentation of the 1997 Herman Skolnik Award of the Division of Chemical Information of the American Chemical Society at Las Vegas gave me the opportunity to assemble a unique list of speakers of former co-workers and of colleagues that share common scientific interests with me. The title of my presentation "Making the computer understand chemistry" set the tone for the entire meeting. I showed how my group has struggled - and succeeded - over the last 25 years to develop various representations of chemical structures and reactions that allowed us to venture into diverse chemical fields and develop computer programs to assist the chemist in their daily work.

"These areas all had speakers at the symposium:

"The meeting concluded with J.E.Dubois reporting on his '30 years living with chemical topology'.

"The full list of the program can be found on our webpage at

"Work is under way to publish the presentations of this symposium in the Internet Journal of Chemistry (IJC) in order to have a wider audience benefit from these excellent contributions."

Thanks to all the contributors to this ACS report - if you wish to contact any of them, addresses can be obtained from Gez Cross,

Details of the COMP session on "Internet for the practising Chemist" at the ACS meeting in Las Vegas are given at:

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The International Chemical Information Conference at Nimes

In stark contrast to the venue for the ACS meeting, Nimes is a delightful place to hold a conference and it was a pleasure to be back there for the 1997 International Chemical Information Conference on 20-22 October. This meeting is truly international, with 23 countries represented on the attendance list, including countries such as Ghana, Slovenia, Croatia, the Czech Republic, Poland, Japan. Organised by Harry Collier of Infonortics, the conference successfully combined lectures with the integral exhibition and gave ample time for meal breaks and social interaction.

Most delegates arrived on the Sunday in time for the splendid reception sponsored by CAS. The conference itself started on Monday morning with an opening address by Johnny Gasteiger, University of Erlangen-Nurnberg, on "Database Mining: from Information to Knowledge". He pointed out that we basically do not understand chemistry if 35,000 compounds have to be synthesised in order to obtain one drug. Nor do we have sufficient information about compounds, as 3-D structural information is available for only 1% of compounds. We need to put raw data in context to generate information, which in turn needs to be abstracted or generalised intellectually or by automated techniques to create knowledge. Johnny discussed gathering knowledge by automatic 3-D structure generation using CORINA; structure-spectra correlation and reaction prediction.

Following the opening address, the first main session looked at the changes in the chemical information industry and included papers by Carol Adams of CAS, Stephen Heller of USDA and Wolfgang Donner from Koln, Germany. Carol explained in detail how the quality of the CAS database, as generated internally, is currently being monitored and improved by random sampling and checking. There was little information on the results of the quality control, however. Steve Heller discussed the advantages and problems of publishing electronic journals in chemistry. Many commercial and society publishers are stubborn and inflexible, and authors are slow to accept the new technology, which allows faster, cheaper and easier publishing. Copyright problems also need to be addressed. Steve thought that if Friedrich Konrad Beilstein entered a modern chemistry laboratory he would be totally lost, but would not notice any great change in a modern chemistry library! The lack of standards in electronic libraries was addressed by Wolfgang Donner. There are too many different and independent software products. Open interfaces and co-operation between publishers are needed.

Product reviews from Beilstein (CrossFire) and CAS (SciFinder, STN Easy and ChemPort) followed and the morning ended with the announcement of the 1997 CSA Trust Award. This is the first year that the Award has been presented at Nimes and the announcement was preceded by a short statement by Bill Town giving the aims of the Trust, what it does, who supports it and who has benefited from it.

In true French style, lunch at Nimes is a significant part of the day’s activities - at least four courses, with wine! As you can imagine, it is a challenge to remain awake for the whole of the afternoon session in the exceptionally comfortable seats of the darkened lecture theatre (no outside windows). The only possibility to overcome this is to sit near the front and in full view of the lecturer (although I did hear snoring coming from my neighbour in the third row!).

New Product Information from Synopsis Scientific Systems (including Accord, reaction database libraries, Bioster database and Metabolism database), and ISI (Web of Science) started the afternoon, before we moved on to session II: new techniques and technologies. This opened with Phil Judson comparing the use of Netfire and STN-Easy. The comparison was at a fairly basic level, but he concluded that to cover everything, you must search all the databases. Rene Deplanque from FIZ Chemie then discussed the problems of multi-media in his paper on The Interactive and Complex Visualization of Chemical Reaction Schemes. It is the message that is important, not the media - we should not use more complex media than necessary. With reference to the ChemInform reaction database, he described the advantages of interaction and the need to develop tools which help our understanding.

We heard a lot about Beilstein’s products on the Monday afternoon - after the earlier product review, Sandy Lawson returned to tell us more about the enhancements to CrossFire, including the EcoPharm database. Well, it was his birthday (Sandy’s, not Beilstein’s!), as we discovered from Wendy Warr’s solo rendering of the appropriate song from the Chair! Sandy made a plea for more integration - databases must know about the existence and content of other databases. The afternoon ended with a talk on "Harnessing evolving technologies in support of chemical information" from Jorge Manrique of CambridgeSoft. He felt that there is a need for collaboration to produce ideal systems, and informal standards should evolve in preference to formal standards, which take too long to develop.

INPI then generously provided a cocktail reception (and free T-shirts!) to conclude the day’s activities, complete with music and dance. However, if you wanted to have any serious discussions, it was necessary to move outside the reception room to hear what was being said.

Session III on the Tuesday morning was on Patent Information starting with a combined presentation from Peter Rusch and David Snyder from Manning and Napier Information Services. They are working on natural language processing of patents and showed how natural language processing, using similarity techniques, can give much better retrieval than normal searching. A whole claim can be submitted as a query. The patent session continued with Irving Rappaport from SmartPatent describing the use of Smart software to aid patent intelligence work, by visual display of the activity of competitors. He quoted Mark Twain: "Good judgement comes from experience. Experience comes from bad judgement". Bob Stembridge, Derwent, then explained the possibilities of providing international patent information through new delivery channels. Up to now, developments have been confined to the US market, but this is changing and European Patents will be available via the Internet and in-house. In the ensuing Panel Session on Interfaces to US Patents on the Internet, we heard from Stephen Boyer, the "idea guy" at IBM, how IBM have put up all US patents from 1971 to date on the web to be freely accessed ( It is hoped that the database will be extended to other countries and that substructure search facilities will be added in the future. Harry Collier queried the rationale behind publicly offering the database free, as, to quote Harry, "we all know that IBM is not a registered charity"! The database was originally set up for internal staff, but IBM decided to make it freely available. However, there is no security built into the system and any company wanting a secure search service, the Gold Service, will have to pay for it. In the rest of the Patents panel session, Keith Harding showed what MicroPatent provides on the CD-ROM and on the Internet, and Pierre Buffet of Questel.Orbit described QPAT-US, the Internet service which given access to the full text of US patents from 1974.

Six new product information sessions followed, three before lunch (INPI, Derwent Information and ACD) and three after lunch, covering Oxford Molecular, Chemical Design and Springer Verlag. These product reviews, just 10 minutes each, can provide an excellent overview of what is being demonstrated in the exhibition.

Tuesday afternoon, "Changing technologies and vistas" was a stimulating session. Carel Jonckheere from the European Patent Office in The Hague discussed how Internet technology was being used to enhance the EPO’s in-house patent searching system, EPOQUE. We were then treated to a thought-provoking lecture by Ursula Schoch-Grubler of BASF, who, in spite of using almost no visual aids, captivated the audience for 47 minutes. Harry Collier had insisted at the start of the conference that all speakers keep strictly to time, but now, as Chairman of the session, he failed to follow his own rules. However, I’m sure that there were few, if any, in the audience who did not want to hear the conclusions of the discourse on "Are the traditional suppliers (of patent information) as doomed as the dinosaurs?" Ursula started with a critical examination of what suppliers do offer (including the question: "Do suppliers believe that if you stuff users with junk food, they get hungry for lobster?"). She concluded that co-operation and evolution is needed together with a shift from information management to knowledge management, if traditional suppliers are to have a chance of survival. Robert Massie, Director of CAS, then gave us an equally stimulating talk on the dilemmas and opportunities for providing information in a commercial world. The industry (information) is caught between customers, who want convenient access and high quality performance at the right price, and the shareholders, who want growth and profit. If a company does not have growth and profit, the business model must be changed. Economics inevitably dominates the future for suppliers.

The final lecture of the afternoon was from Andy Tiller of MSO, who described the WebLab tools for molecular modelling on the desktop. It is web-based software that is particularly designed for the occasional user, using HTML and Java. New product talks at the end of the afternoon from API Encompass and Chapman & Hall were not well attended. I’ve no idea what time the session actually ended, as I guess my watch at that stage had reverted to UK time - judging by the fact that I was over half an hour late meeting up with colleagues that evening to go out to sample the local French cuisine. We chose a restaurant with tables outside, making the most of the fact that it was still 23 degrees late into the evening. Fortunately, the umbrellas were up, as the rain, which fell quite heavily, reminded us that we had not really reverted to summer after all.

The last session, on the Wednesday morning, consisted of 5 technical papers, covering 3D and Virtual Reality in Chemical Information. Christopher Henn, from Silicon Graphics, described the Share 3D project, which allows users to share real-time information on 3D structures. Multi-User Virtual Environments(MUVEs) are used to enable users to share the information, but still use their own particular application to access that information.

We then moved to academia for the remaining papers of the conference. Peter Willett, of Sheffield University, gave us an update on the latest developments in similarity searching of 3D databases. The limitations of similarity searching based on geometric properties, led to alternative approaches using field graphs and genetic algorithms. Conclusions showed that in many cases, 3D similarity methods are not as good as 2D similarity, but that the 3D methods generate a wide range of structural classes and can therefore be used successfully as an ideas generator. Two molecular modelling talks followed. Jonathan Goodman, from the University of Cambridge, discussed the inadequacy of molecular modelling software to describe the shape of an unbranched alkane. A genetic algorithm procedure and new method of diversity analysis have been used to generate a large number of conformations of unbranched alkanes. The results have been assembled on to a CD-ROM, disseminated through the CLIC consortium ( Jurgen Brickmann, from the Technische Hochschule in Darmstadt, then gave an impressive demonstration of molecular modelling on the Web, using VRML, and showed the value of using fuzzy logic for shape recognition. For the final session, we heard again from the University of Erlangen-Nurnberg, when Wolf-D Ihlenfeldt described Embedding the CACTVS toolkit into a WWW environment. The CACTVS Toolkit is a plug-in, which embeds scripts into HTML to allow computation, management, analysis and visualisation of chemical information of any defined type.

The overall message that came out of the conference was the need for collaboration and standards (not necessarily formal), the need to convert information to knowledge and the exciting possibilities for disseminating that knowledge on the WWW. There is a particularly diverse collection of papers at the Nimes conference, providing something for everyone, but equally, it means that there are very few people who choose to attend everything. This was apparent on the last morning, when the numbers were considerably down from the previous two days. But the fact that 190 delegates registered for the meeting, shows that it has become a major international conference in the chemical information field. As on previous occasions, there were very few people from academia, however - few University departments can afford to send delegates. For those who have a limited budget, I did find a pleasant little hotel for 140 Francs per night (one-third of the conference rate) only 2 minutes walk from the conference hotel (details on request!).

Janet Ash

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Chemical Structures and Networking: An Overview of Recent Developments

On Thursday, 16th October, the Council Room at the Royal Society of Chemistry in Burlington House was filled to overflowing by delegates attending this one-day meeting organised jointly by the CSA and the RSC-CIG.

Although biased in that I was one of the co-organisers, along with Doug Veal representing the RSC-CIG, I am sure that everybody felt they got very good value for money out of this very informative, and full, day. Surely, these sharply focused one- day meetings geared around topical subjects are what our members require? This meeting clearly illustrates one of the successful ways in which our two organisations can co-operate effectively.

What follows is my best attempt at summarising the events of the day. Although, trying to:

and on top of that being a mere male (well known for their inability to do several things at once) has probably resulted in a not very good attempt. Anyway, here goes:

The day itself did not get off to a particularly auspicious start because the person (you know who you are!) who promised us the means for giving PowerPoint presentations did not turn up! After a Doug Veal masterstroke of switching two of the speakers around and with the aid of Andrew Tiller’s machine, everything was back on keel.

The first presentation was given by Philip Judson, who very ably set the tone for the day’s programme, by giving an overview of recent developments and trends. Phil drew upon history to look at the various disciplines, such as Chemistry, Biology, Spectroscopy, Modelling and Librarians, information needs and priorities, charted storage mechanisms from the 1980s onwards and spoke about current initiatives. His concluding message was Standardisation, Collaboration and Communication!

Next was John Hollerton (Glaxo Wellcome) whose presentation gave the industrial perspective on the use of supplier software and systems. John also started with some historical insight regarding chemical structure systems and followed this with what is expected of them nowadays. His conclusion was that current chemical DBMS do a reasonable job but must become more ‘relational’, search speeds must improve, and finally, database mining is gaining in importance.

After a break for coffee, the third presentation was given by Bernard Blessington (the University of Bradford), whose remit was to give the academic perspective. Bernard gave us a splendid description of new approaches to chemistry teaching, and outlined how much software now contributes to the successful teaching of students, e.g. CAL, self-study and computer demonstrations and workshops. It was fascinating to hear about the group work in which both self and peer assessment are encouraged.

The last paper of the morning was given by Barry Dunne (representing CAS) in which he described some of their existing services starting with the CA Registry and CASREACT and then the newer offerings such as STNEasy, SciFinder and ChemPort. It seems to me that CAS must have seen Phil’s concluding exhortations in advance because in the SciFinder Gemini project we have a truly multi-organisational collaborative project!

A nicely prepared and fairly leisurely buffet lunch then ensued. This was ideal for networking with our fellow attendees and spending time looking at the demonstrations from a number of suppliers.

The afternoon’s sessions were given over to six vendor organisations to talk about their wares and, in order of the programme, we had presentations from:

Sheila Ash Oxford Molecular Group
Paul Hoyle Synopsis Scientific Systems
Andrew Tiller Molecular Simulations Inc
Bill Town ChemWeb
Paul Collins MDL Information Systems
Matthew Clark ISI

For the information specialists amongst you, the most popular keywords arising out of these presentations (not in any form of priority order) were:

WWW; Java; Active-X; Oracle; Internet; HTML; Web Browsers; plug-ins

The day’s formal proceedings then drew to a close at just before 5.30 p.m. after which we were given the opportunity to relax and enjoy ourselves during a wine and cheese reception, which had been kindly sponsored by the above suppliers.

Peter Nichols

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