Issue 48


Issue 48

February 1998

A Festschrift for our President!Michael Lynch writes:

I retired last year from the Department of Information Studies at Sheffield University, which I joined as a Research Fellow in June 1965 when it was still known as the Postgraduate School of Librarianship. Previously I had worked at Chemical Abstracts Service, where I was much involved in early work on representing chemical structure information in the Registry System and with the design of novel publication types involving structural information.

To mark my retirement, Professor Peter Willett (as Guest Editor) and colleagues in the Department and other associates prepared a Festschrift issue of the Journal of Documentation (Volume 54 No. 1, January 1998). This was a well-kept secret – it had been in preparation for almost two years, and the first I knew of it was when my wife, on a pretext, brought me to Aslib where I found Angela Haygarth-Jackson, Chair of the Journal of Documentation Editorial Board, and her colleagues, as well as the authors of the papers, assembled to present a copy of the issue to me.

The issue comprises the following papers:

  • “Redesigning the University Library in the Digital Age” by Professor Tom Wilson (until recently Head of Department for 15 years);
  • “In Search of the Unknown User: Indexing, Hypertext and the World Wide Web” by David Ellis, Nigel Ford and Jonathan Furner;
  • “Applications of n-Grams in Textual Information Systems” by Sandy Robertson and Peter Willett;
  • “Information Extraction: Beyond Document Retrieval” by Robert Gaizauskas and Yorick Wilks (colleagues from the Department of Computer Science at Sheffield)
  • “Chemical Patents and Structural Information – the Sheffield Research in Context” by Geoff Downs and John Barnard (long-time associates who now operate as Barnard Chemical Information in Sheffield).

These articles are preceded by a very generous appreciation of my research by Peter Willett.

There could be no more welcome accolade to a researcher than a Festschrift prepared by research colleagues in an institution which provided a long-term base for the work which my research students and research associates undertook, and where colleagues were immensely supportive at all stages, especially department heads who include Wilf Saunders, Tom Wilson and now Pete Willett. Equally, many friends and colleagues outside the institution were also hugely supportive of our work. I have always been conscious of the fact that our research projects lengthened significantly over the years, from a year or two, initially, to an eighteen-year project at the end. Also, the generic chemical structures project, first thought up in 1979, was a direct result of the OSTI-funded study of the requirements for chemical patent information systems which was chaired by Angela Haygarth-Jackson – a nice example of an interconnected network.

I have sometimes said that I survived as a researcher by digging deep narrow holes and disregarding most of what was happening elsewhere. Indeed, I had come to think of myself latterly as one of those prairie dogs which surfaces once every so often to look about at the surrounding area to see what’s new, then goes below the surface again to get on with its work.

Michael F Lynch
Professor Emeritus
Department of Information Studies
University of Sheffield

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CSA sponsors the Chemical Information Sources Discussion ListThe Chemical Information Sources Discussion List, CHMINF-L, serves as a forum for discussion of, as well as an information source for, chemistry reference questions and the sources used to find information needed by chemists. CHMINF-L was founded in April 1991 through the computer resources of Indiana University. The owner of the list is Gary Wiggins, Head of the Chemistry Library at IU ( Roger Beckman, Assistant Head (, is co-list owner.


The owners of CHMINF-L gratefully acknowledge the support of the sponsors:

  • American Chemical Society Division of Chemical Information
  • American Society for Information Science Special Interest
  • Group on Scientific and Technical Information Systems
  • Chemical Structure Association
  • Special Libraries Association Chemistry Division.

Sponsorship of CHMINF-L is limited to not-for-profit professional organizations which accept qualified applicants who have an interest in chemical librarianship or information science (informatics). Sponsorship of CHMINF-L will not be accepted directly from organizations or companies which do not meet this criterion, but such organizations can show their support of CHMINF-L’s mission by donating to one of the sponsoring organizations. It is not necessary to be a member of a sponsoring organization in order to subscribe to CHMINF-L, but we urge you or your organization/company to consider joining or supporting our sponsors.

For details of sponsorship or support, see:

Postings to CHMINF-L may include news about existing reference sources, the appearance of new primary, secondary, or tertiary printed or computer-readable sources, prices and availability, search hints, bibliographic instruction, job advertisements (but not job SEEKING messages), etc. All are suitable as topics for distribution to CHMINF-L as long as they have some link to chemistry.

People also use CHMINF-L as a “reference library” to supplement the resources of their local libraries. That is appropriate as long as users are willing to supply answers. Please use the beginning subject word “REFQUERY:” (without the quotes) when asking a question. A response to a reference question should include the source of the answer and be sent to all subscribers, not just to the person who asks the question.

Messages sent to CHMINF-L are not reviewed by the list owners, but only messages sent by a subscriber can be posted without the intervention of one of the listowners. Messages are not verified, and submission to the list does not imply any endorsement by the list owners or Indiana University. The authors of the messages are solely responsible for their content. It is strongly recommended that messages not exceed 150 lines.

All messages to the forum are automatically archived at:

The archive also allows users to search for information.

How to join CHMINF-L


To join CHMINF-L, send an e-mail message to:

LISTSERV@LISTSERV.INDIANA.EDUTo join CHMINF-L, the message should read:

SUBSCRIBE CHMINF-L firstname lastname(Substitute your first and last name, of course.)To permanently sign off CHMINF-L, the message should read:

SIGNOFF CHMINF-LTo temporarily turn off mail from the list, send the message:

SET CHMINF-L NOMAILTo begin receiving mail again, send the message:

SET CHMINF-L MAILTo retrieve a particular month’s files, the message should read:

GET CHMINF-L LOGyymmwhere yy=year (e.g., 91) and mm=month (e.g., 05)To get a brief list of LISTSERV commands, send the message:


To send messages to CHMINF-L

After subscribing to the list, you should receive confirmation that a subscription has been entered. You may then send messages intended for the list to:

CHMINF-L@LISTSERV.INDIANA.EDUEverything you send to this address will be sent to everyone on the list.

One common mistake made by users of the forum is to issue a “REPLY” command to a query or opinion, thinking that the response will go only to the person who originally sent the message. It does not! It goes to everyone on the list. Therefore, if you want to reply just to the sender of the original message, you should note the address of that person and send a new message only to that address.


Gary Wiggins and Roger Beckman
Chemistry Library
Indiana University
Bloomington, Indiana 47405 USA
FAX: 812-855-6611
E-mail: or

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Press ReleasesBeilstein News

Beilstein Informationssysteme Announces the Release of its CrossFire Software Development Kit (XDK)

London, England – Beilstein Informationssysteme GmbH announces the introduction of its CrossFire Software Development Kit (XDK), a major technology advance for CrossFire users.

The XDK enables the flexible integration of the existing CrossFire chemical databases – including query and result handling – into the workflow environment of the individual user. Full access to the CrossFire Server can now be achieved by tailor-made client applications based on a collection of function libraries and tools with a uniform programming interface, exactly according to the specifications of the user.

Beilstein Informationssysteme Announces Major New Initiative with CrossFire EcoPharm

London, England – A major new initiative in the spring of 1998: Beilstein Informationssysteme GmbH will launch CrossFire EcoPharm, a new add-on to the highly popular CrossFireplusReactions Database, recently honoured by Jacques Santer, President of the European Commission, with the award of the 1997 European Information Technology Prize.

Fully integrated into the existing CrossFire System, the EcoPharm Database will be indexed from an additional sixty journals from 1995 onwards. It comprises two main sub-areas: ecological and physiological data.

For further information, please consult

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The 39th AGM of the PDRThe Pharma Documentation Ring (PDR) held its 39th Annual General Meeting in Berlin from 24-26 September 1997. The PDR is an association whose members consist of representatives from the scientific information departments of, currently 26, R&D-based pharmaceutical corporations, the latter now account for almost half of the total global turnover($225 billion) of ethical drugs in 1996. This year’s successful meeting, excellently organized by Schering AG, was attended by some 40 delegates from all member companies. Merck & Co and Hoffmann La Roche attended for the first time.

An intensive exchange of experience in all major areas of information science ensued, some selected highlights were:

  • all PDR companies have already introduced, or about to launch, intranet technology to enhance corporate information management processes; besides the use of intranet technology as standardized, user-friendly, front-ends to corporate databases and other services, some 90% of PDR companies plan to migrate their CD-ROM applications to an intranet environment, to overcome the known problems associated with networking CD-ROMs
  • The PDR “Intranet Task Force” found a relatively slow uptake by publishers and database producers to the request that they should provide an ample range of important database services e.g. drug indexes, pharmacopoeias in formats suitable for corporate intranets – at realistic prices
  • Increasing availability of electronic journals (currently ca. 350) but the situation is very fragmented due to the different approaches made by producers with too many discrete sources, varying pricing structures and need to negotiate separate contracts with the wide range of suppliers
  • Improved timeliness of pharmaceutical patent information from the main database producers – Chemical Abstracts Service and Derwent Publications Ltd. – due, at least in part, to work conducted by the PDR Patent co-ordinators
  • Markedly increased interest by companies in the area of competitive intelligence
  • Special “PDR TRIP-Fulcrum Initiative” session, which focussed on the need for a continuation of support for the TRIP text retrieval system beyond Dec. 1999. An encouraging response was received from owner (Fulcrum Inc.) of the TRIP software shortly before the AGM. A follow-up meeting with Fulcrum Inc. is planned for November 1997 to clarify the situation.
  • The 1997 survey on licensed-in Drug Development Product Files within the 26 PDR member companies indicated that the Pharmaprojects file (PJB) now leads with 23 installations followed by R&D Focus(IMS) with 19, MDDR(Prous/MDL) and R&D Insight(ADIS) both having 14 installations, the latter file having doubled its customer base within the PDR over the last year. Several PDR companies are now testing the IDdb File from Current Drugs.

The PDR thanks CAS (Chemical Abstracts Service) for responding to their urgent request to provide specialized database producers of the above type with CAS Registry Numbers and chemical structures in suitable formats for in-house use, thereby ensuring that top quality, accurate chemical structures enter these files on pharmaceutical development products. This should help alleviate the present QA problems associated with these sources. In fact, the same PDR survey placed currency of data and coverage and accuracy of chemical structures at the top of their list of priorities for these files, shortly ahead of an improved CAS Registry Number coverage. There was also concern about the reliability of the development status information in the different files and a wide variation on the one product was often found in these sources. A possible activity for the PDR in 1998 will be to analyse the overall accuracy of these different sources

A special PDR Meeting is planned for 1998, focussing on:

  • Electronic Journals/Document Delivery Services
  • A proposal for the new PDR Board for the 1997-99 period was approved by members:
    Sandy Mullen (Bayer AG), Muriel Levenbach (Solvay Duphar B.V.)
    David McNeillie (Zeneca Pharmaceuticals), Hans-Ulrich HauBermann (Knoll AG)
  • The 40th PDR AGM, to be held on 30th Sept. – 2nd October 1998 in Montpellier, will be hosted by Sanofi.

The PDR survey conducted amongst members at the recent Berlin meeting indicated a very high level of relevant as well quality presentations by delegates. A very pragmatic 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, 10 (1) 61 – 64 (1997).

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CSA AGM and DinnerThe new CSA Executive CommitteeFollowing the CSA AGM in December 1997, the Executive Committee now consists of:

Janet Ash (Chairman)
The Roundel
TN17 2EP
Tel/Fax: +44 1580 852270

Peter Nichols (Vice Chairman)
Hampden Data Services
Kingmaker House
Station Road
New Barnet
Tel: +44 181 441 7495
Fax: +44 181 364 8382

Barbara Nicholson (Secretary)
ZENECA Pharmaceuticals plc
Meadow Cottage
Alderley House
Alderley Park
Cheshire SK10 4TF
Tel: +44 1625 512434
Fax: +44 1625 514166

Gez Cross (Membership Secretary)
Product Manager
Derwent Information Ltd
14 Great Queen Street
London WC2B 5DF
Tel: +44 171 344 2800 ext. 2142 (main switchboard)
+44 171 424 2142 (direct)
Fax: +44 171 344 2900

Dr. Eleanor M. Ricketts (Treasurer)
Oxford Molecular Ltd
The Medawar Centre
Oxford Science Park
Oxford OX4 4GA
Tel: +44 1865 784600
Fax: +44 1865 784601

Dr. Robert Brown (web site administrator)
Molecular Simulations, Inc
9685 Scranton Road
San Diego
CA 92121
Tel: +1 619 799 5563
Fax: +1 619 458 0136

Dr. Ian Bruno
Cambridge Crystallographic Data Centre
12 Union Road
Cambridge CB2 1EZ
Tel: +44 1223 336022/336408
Fax: +44 1223 336033

Dr John Holliday
Department of Chemistry
University of Sheffield
S3 7HF
Tel: +44 114 222 9529
Fax: +44 114 278 0300

Dr. P.F. Rusch
355 Verano Drive
Los Altos
CA 94022, USA
Tel/Fax: +1-415-941-8120

S. Barrie Walker
BARK Information Services
45 Windmill Avenue
Berkshire RG41 3XA
Tel: +44 1189 784720
Fax: +44 1189 784720

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Introducing the new CSA Exec. MembersDETAILS TO FOLLOW

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Constitution AmendmentAt the CSA AGM, the following amendment to the Constitution was unanimously approved.

A new clause, 4.2.3, will be added:

“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”.

The full, amended, Constitution is up on the web site together with the AGM Minutes.

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An appreciation of the CSA dinner!The gleam of candlelight on Peter Nichols’ pate*… the clink of glasses as mine fell into the soup..(drunk again; well, only a bit)….yes, it was the CSA’s annual dinner for 1997 and a higher standard of excellence in ambiance and gastronomy has rarely been achieved. This was thanks to Janet’s familial connections into the upper echelons of the London hotel trade which took us to the Edwardian splendour of the Cadogan hotel in Sloane Street. Now there’s posh, and all for a very modest sum, although I understand that as part of the deal one of us had to stay behind to wash up (sorry about that, Pete, but some of us had trains to catch). This is the hotel incidentally to which the cream of Scotland Yard came to arrest Oscar Wilde many years ago.

So many turned up that the table had to be extended by putting an extra bit in the middle. ‘That looks heavy’, someone said as the Porter carried it in. ‘Yes’, he replied. ‘It’s what we call a connection table. We only bring it out for mega-bites’. (Sorry about that).

We didn’t have a formal guest of honour this time but it was a great pleasure to meet with Prof. Jacques Dubois for the first time in many years, not to mention his charming wife.

Unfortunately, this venue is already booked for the corresponding date in ’98 (I wonder why?) so Janet welcomes suggestions for alternatives. Thanks to her for organising a great evening.

John Buckingham

*This can be spelt with or without an acute accent. The candlelight gleamed on both. Ed.

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The Ernie Hyde AwardCongratulations to Andrew Poirrette

Andrew At the AGM in December, Andrew Poirrette received the CSA 1997 Ernie Hyde Award for an outstanding contribution to the Society. He was our Treasurer for 4 years, and was the organiser of the highly successful Internet Workshop held in Sheffield in March 1997. In accordance with the CSA Constitution, Andrew had to retire from the Executive Committee at the AGM because Committee members are permitted to serve only for a period of 4 consecutive years. We would like to thank Andrew for all his hard work and congratulate him on receiving the Award.

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List of Ernie Hyde Award winnersDETAILS TO COME

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Forthcoming meetings and conferencesComputational Approaches to the Design and Analysis of Combinatorial LibrariesApril 14th-16th 1998 at the University of SheffieldThis joint meeting of the Molecular Graphics and Modelling Society (MGMS) and the Chemical Structure Association (CSA) will take place from Tuesday, April 14th to Thursday April 16th 1998 at Halifax Hall at the University of Sheffield.

The conference will emphasise 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 meeting will be limited to 110 participants.

Full details are on the web site at

Conference Fees (payable before 27.3.98) are as follows:

  • MGMS or CSA members: £180
  • Non-members: £200
  • Student participants: £90

NB. No refunds are available after 27th March 1998

Bursaries are available (see panel on this page)

Accommodation is in en-suite single study bedrooms within Halifax Hall. Accommodation and meal costs are included in the conference fee. Free car parking is available.

Conference Dinner will be held on the evening of Wednesday 15th April at The Cutlers’ Hall, Sheffield. The Cutlers’ Hall was built for the Company of Cutlers in 1832 and is regarded as one of the finest Halls in the North of England. The dinner will be preceded by a tour of the Hall.

Registration is by conventional mail, or via the conference WWW-site, which contains the registration form:
You will receive an invoice for the conference fees after registration

Poster Session will take place on the evening of Tuesday, April 16th and the posters will be available for viewing throughout the conference. Submissions for posters should be sent as a title and brief abstract to the conference organisers at the address given below. Deadline for poster submissions is March 1st 1998.

MGMS/CSA Conference Organiser
Dept. Information Studies
University of Sheffield
Western Bank
Sheffield S10 2TN
Fax: +44-(0)114 2780300

Commercial Exhibition: A software and hardware exhibition will take place on the evening of Tuesday, April 16th together with an informal buffet and the poster session. Interested vendors are invited to contact the conference organiser Mike Hann.

Papers: The presented papers will include:

  • J. Blankley, Warner-Lambert Parke-Davis Pharmaceutical Research Modal Fingerprints and Their Use in Molecular Diversity Analysis
  • M. G. Bures and Y. Martin, Abbott Laboratories Analysis and Application of Molecular Diversity
  • A. Calvet, Warner-Lambert Parke-Davis Pharmaceutical Research Enhancing the Design of Combinatorial Libraries on the Basis of Varied Synthetic Pathways, Chemical Feasibility and Molecular Diversity Metrics
  • K. Davies, Chemical Design, Design of Libraries to Explore Receptor Sites
  • G.Downs and J. Barnard , Barnard Chemical Information Fast Clustering of Very Large (1M+) Datasets and Combinatorial Libraries
  • J. Gasteiger, Universität Erlangen-Nürnberg, The Simulation of Chemical Reactions: Reactors, Phases, and Kinetic Modes
  • D. V. S. Green, Glaxo Wellcome, SPICE up your Life: Computational Aids for Smarter Library Synthesis
  • M. Hermsmeier, BMS, Shape Optimization in Large Virtual Libraries Using a Genetic Algorithm: Implications for Library Design
  • R. Jilek, Tripos, Inc., Comparing Database Subset Selection Methods For Lead Discovery and Optimization
  • V. Lobanov and D.K. Agrafiotis, 3-Dimensional Pharmaceuticals, Inc., A Rational Approach for Combinatorial Drug Design
  • J. Mason, Rhone-Poulenc Rorer, New Pharmacophore-based Methods for Molecular Similarity Applications and to Design Diverse and Biased Libraries
  • C. Murray, Proteus Molecular Design Ltd., A New Scoring Function for Binding Affinity Prediction and Docking Applications
  • N. Perry, Knoll Pharmaceuticals R&D Selection of Diverse Database Subsets by Fingerprint and Property- Based Methods
  • S. Pickett, David Clark and Richard A. Lewis, Rhone-Poulenc Rorer, Combinatorial Library Design and Molecular Diversity Analysis using Methods Based on Multi-Centre Pharmacophores
  • M. Rarey, German National Research Center for Information Technology (GMD) and J. Scott Dixon, SmithKline Beecham Pharmaceuticals, Feature Trees: A New Molecular Similarity Measure based on Tree Matching
  • Jens Sadowski, BASF AG, How To Discriminate Between Drugs and Non-Drugs?
  • M. Waldman, Molecular Simulations Inc., Novel Metrics for the Optimization of Molecular Diversity of Combinatorial Libraries
  • B. Waszkowycz, Proteus Molecular Design Ltd. The Application of PRO_SELECT to the Discovery of Inhibitors of Serine Proteases

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Bursaries available for the joint MGMS/CSA conference

The MGMS and the Chemical Structure Association Trust will each be awarding up to four bursaries for young scientists for the conference. Applications are encouraged from students outside the UK. Bursaries will be awarded to graduate students or postdocs who present a poster at the conference. The deadline for poster submissions is March 1st to allow applications for bursaries.

The bursaries will include conference registration, accommodation and a contribution towards travel expenses. Applications should be via the electronic registration facility at In addition, a recommendation from the supervisor and a 200-word abstract should be e-mailed to Mike Hann at <>

Decisions as to the winners of the bursaries will be announced on March 1st.

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RSC Chemical Information Group Spring Meeting and AGMBurlingtemical information, and take a longer-term perspective, highlighting the contributions that Tony made. Eminent speakers who knew and worked with him will present their assessments and reminiscences, including Derek Barlow, Jan Wylie and myself.Provisional programme

Information Retrieval – 30 years of innovation

1.30-2.00pm Registration

2.00-3.00pm CIG AGM

3.00-3.30pm Tea

3.30-5.30pm Four or five short presentations reviewing Tony’s contributions to:

  • Development of secondary information services in chemistry
  • The role of the British Library
  • The Kent-Barlow era
  • Contributions to knowledge management
  • Commercial software developments with Microbel

Speakers will include Derek Barlow, Doug Veal and others who knew and worked with Tony.

We are hoping to be able to demonstrate some of Tony’s pioneering software in operation. Don’t miss this unique occasion!

We are keeping the fees very low – just £5.00 for members of the CIG or the CSA and £10.00 for non-members. Of course, any members who just wish to come for the AGM may do so free of charge.

If you wish to attend part or all of the meeting please fill in the form below as soon as possible.

Registration Form

I wish to attend the above meeting. I wish to attend the AGM only
I am a member of the RSC CIG Yes No


I am a member of the CSA Yes No

I intend to pay a total fee of £.
(£5.00 for members of CIG and/or CSA, £10.00 for non-members)


Please make cheques payable to RSC Chemical Information Group

For further registration details please contact:

Doug Veal
Doverton Ltd.
46 The Knoll
Kent BR2 7DH
Tel/Fax: +44 (0) 181 325 7608

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ACS-CINF 1998 Spring Meeting, Dallas, Texas, March 29th – April 2ndFull details of this meeting can be found at:

A list of the talks at the CINF session can be found at:

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Chemistry and the Internet Conference: ChemInt’9812th-15th September 1998, US National Academy of Sciences and Engineering Beckman Center in Irvine, CA.This conference 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.

Details of the conference, as they become available, are given on

The provisional program is as follows:

  • Saturday 12th September 3:00 pm – 6:00 pm Registration – Hyatt Regency Irvine
  • Sunday 13th September
    • a.m. Session 1: Content – Part 1
      Lecturers include:
      Wendy Warr, Wendy Warr & Associates,
      Barry Hardy, VEI
    • p.m. Free
    • eve. Session 2: Content – Part 2
      Lecturers include:
      Joost Kircz, Elsevier
  • Monday 14th September
    • a.m. Session 3: Tools – Part 1
      Lecturers include:
      Matt Hahn , MSI
      Dave Weininger , Daylight Chemical Information Systems
    • p.m. Session 4: Tools – Part 2
      Lecturers include:
      Henry Rzepa, Imperial College
    • eve: Dinner
  • Tuesday 15th September
    • a.m. Session 5: Education/Training
      Chairperson: Peter-Murray Rust,
      Lecturers include:
      Mark J. Winter, University of Sheffield,

There will be two contributed talks at each session. The deadline for submitting an abstract for a contributed talk is May 1, 1998. The internet based submission form for contributed talks will be made available in the near future.

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, and a secure online registration form is available at:

The following are Meeting Sponsors:

  • ACS CINF Division (PENDING)
  • ACS COMP Division
  • The Chemical Structure Association (CSA)
  • International Union of Pure and Applied Chemistry (IUPAC) (Applied for)
  • Special Libraries Association (SLA) Chemistry Division

The following are Corporate Sponsors of the Chemistry and the Internet meeting:

  • ChemWeb
  • Tripos
  • Perkin-Elmer

There will be an exhibition, including the following exhibitors:

  • Advanced Chemistry Development, Inc.
  • Beilstein Information Systems
  • ChemWeb
  • CambridgeSoft Corporation
  • Elsevier Science
  • Internet Journal of Chemistry (IJC)
  • Journal of Chemical Information and Computer Science (JCICS)
  • MDL Information Systems Inc.
  • Perkin-Elmer
  • Tripos
  • Virtual Environments International (VEI)

The Conference Organizing Committee is : Steven Bachrach, Northern Illinois University, Stephen R. Heller, USDA, ARS, and Henry Rzepa, Imperial College, London

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Preliminary announcement about the Fifth International Conference on Chemical Structures6th – 10th June 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)

This well established conference 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, the fifth of this series, should continue the high standards of technical presentations and discussions that characterized all previous conferences.

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.

Topics of the conference will include:

  • Combinatorial chemistry and diversomer technology
    • library design
    • 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 format
  • Molecular modeling and managing three-dimensional databases
    • use of modeling in new compound discovery
    • computational methods
    • representation and searching of conformationally flexible compounds
  • 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
    • prediction of molecular properties
    • new algorithms for searching and managing chemical structures
    • structure elucidations

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.

Full details of the conference and a “Call for Papers” with instructions for submission of electronic abstracts will be published in early summer.

For further information, please contact Dr. Guenter Grethe at:

MDL Information Systems, Inc.
14600 Catalina Street
San Leandro, CA 94577
+1 510 895-1313 (ext.1430) [voice]
+1 510 614-3638 [fax]

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Obituary – Dr.A.K.KentTony Kent, who made a substantial contribution to chemical information services in the UK, has died at the age of 64.

Tony began reading agriculture at Aberystwyth University, but after one year he made the switch to zoology and got the best first-class honours degree that the university had ever given in the subject. Tony then went on to tackle a Ph.D. He began his research at Aberystwyth but moved with his supervisor to Bedford College, London, where he eventually completed his doctorate in 1960.

He then landed a post as a lecturer in the Zoology Department at Nottingham University. As well as doing his own research on bird behaviour, Tony had Ph.D. students working under his guidance and proved to be excellent at spotting budding talent and motivating people so that they realised their potential.

And yet there was great potential in Tony’s own life. He designed and wrote one of the first text retrieval programmes so that computers could analyse data collected about birds. This made him an instant expert in computerised information processing. He became more active in this area and published a paper on the software he had developed. He went to work with the Law Department at the university on the international statutes that were required for this new software. So, when The Chemical Society (as it then was) decided to set up a research unit at Nottingham, it was natural that the Vice-Chancellor, the late Lord Dainton, asked Tony to join a small advisory committee to oversee this activity. One of the first decisions was that a full-time person was needed to head the group and, to Tony’s surprise, he was asked to take this on. Perhaps even more to his surprise, he accepted.

Over the next few years, the unit carried out research into chemical information services, funded by the British Library. This was trail-blazing work which led to Tony becoming one of the most informed and able people in this field throughout the world. Today research students use methods and systems which are based on the work that Tony and the unit did over thirty years ago.

Under Tony’s enthusiastic leadership, the original research unit evolved into a commercial service and so UKCIS – the UK Chemical Information Service – was born. This was eventually integrated into the RSC’s Secondary Information Services. Tony’s obvious abilities led to his appointment as Director of Information Services for the Society – a post he held from 1979 until his departure.

It was in 1980 that Tony left the RSC and began work as an independent consultant. He and Derek Barlow formed Kent Barlow Information Associates and, under Tony’s development, this partnership produced a range of new-look information retrieval software packages designed for PCs – all with ornithological names such as Eagle, Aquila, Cormorant, Magpie and Puffin. These were among the first specifically designed for PCs within the then current limitations of 64K of Ram and often operating without hard disks but using only two 360k 8-inch floppy disks.

Later, he moved to Microbel, and here his talent expanded and resulted in the development of the Strix multi-platform system which, with over 600 installations, found wide acceptance, including Government departments, TV film libraries and museums, to cite just a few.

Tony was a member of the Institute of Information Scientists and most unusually entered directly as a Fellow, granted in recognition of his pioneering work at the Chemical Society.

Tony was a farsighted, energetic and gifted visionary whose influence extended well beyond the UK. He fostered good relations with the ACS and other sister societies, and was instrumental in setting up EUSIDIC – the European Society for Information Dissemination in Chemistry, which still thrives today. He was also a leading light in the band of cofounders attempting to set up, in the late 1970’s, Infoline – a UK on- line service covering the scientific information field. He was an active member of ICSU-AB, the international committee co-ordinating scientific abstracting operations.

When not working – and is it really fair to call it work if you get paid for something you love doing – Tony’s passion was birds. He loved them and everything to do with them. He worked with birds and studied them all his life. He was a founder member of the Nottinghamshire Wildlife Trust. The Trust was a very important part of his life. He was responsible for fighting for the nature reserve at Attenborough – and he did a lot of the development and management work at Besthorpe which led to the area becoming a reserve for the Trust. He was also appointed as Reserve Manager by the Trust.

Tony enjoyed good health until about five years ago when his asthma became an increasing problem and eventually contributed greatly to his death.

He will be sorely missed by his family and his many friends and colleagues in both the information science and bird-watching worlds.

Doug Veal
Derek Barlow

(A fuller version of this obituary appears in the Newsletter of the RSC Chemical Information Group.)

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ChemWeb virtual lectures – the world’s first?What was possibly the world’s first virtual lecture took place on Wednesday, December 3rd, 1997 at 4.00 pm GMT in ChemWeb’s Chemistry Auditorium. In collaboration with Virtual Environments International (VEI), ChemWeb organised a revolutionary virtual meeting at which Henry Rzepa from Imperial College presented an online lecture on “Great attractors in the chemical chaos of the Internet”, which combined an online presentation with slides, and included real-time questions and discussion. Over 530 people registered for the lecture and up to 300 people were online at any one time.

In addition to Henry’s lecture, there was a panel consisting of Oliver Kappe, Peter Murray- Rust, Mike Hann, Steven Bachrach, Steve Heller and Chris Adams, with Wendy Warr successfully controlling the proceedings, as Moderator.

Anyone taking part in Honolulu had a very early start (06.00), and for those in Australia, it was the middle of the night, but there were no problems for delegates in Europe and the USA. Time zones were given for anyone who was not sure about the relative time in their country.

Henry looked back in history to the start of global networks, and the birth of the WWW in 1994. He introduced some of the innovations which have appeared as a result of the Internet – discussion lists, electronic journals, virtual courses, worldwide clubs (such as ChemWeb) and virtual lectures. There are over 3000 chemical web sites, and thus indexing and searching the sites is a problem. Issues of how the quality of the sites can be controlled, copyright problems, lack of permanence of the sites, and privacy issues were addressed.

After Henry’s talk, Steve Heller, Peter Murray-Rust and Steve Bachrach all made substantial contributions and the discussions continued until after the official end of the lecture. There were plenty of questions, but that meant that sometimes two or three questions would appear before the answer to the first was given, making it occasionally difficult to follow the flow of ideas. At the end of the session, delegates moved to the virtual bar to continue discussion well into the day (or night – depending on which country you came from).

Following the success of this venture, a series of virtual lectures has been planned for 1998. The second lecture took place on February 4th, again at 4.00 pm GMT, in which Peter Murray-Rust presented “XML and the launch of CML, Chemical Markup Language”. Technical problems during this lecture meant that it was not as smooth-running as the first. It was difficult to get into the auditorium at the start and the server was down for at least 20 minutes during the lecture. However, this is a new and exciting venture – congratulations to ChemWeb and VEI – and we look forward to the next one when Osman Guner will give a presentation on “Should the Medicinal Chemist have Access to Modeling Tools?” Does the Web hold the Answer?” on February 25th 1998.

You can read transcripts of the lectures in the library at

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The Chemical Structure Association Trust Details about The Chemical Structure Association Trust can be found at

Call ForNew Trustees It was agreed at the CSA AGM in December that the CSA will donate the sum of £2000 to the Chemical Structure Association Trust. The Trust is an internationally recognised charity which was set up in 1988, with money from the CSA, to promote education, research and development in the field of storage, processing and retrieval of information about chemical structures, reactions and compounds.

The Trust makes an annual award of £2000 for the best applicant seeking funds for education or research in chemical information. In addition, the Trust regularly provides bursaries for students to attend conferences relating to chemical information. This year, bursaries are available for the joint MGMS/CSA conference in Sheffield in April.

As a non-profit foundation, the Trust is managed by an international board of Trustees from industry and academe, including many well-known names from companies such as ChemWeb, Chapman & Hall, CODATA, FIZ Chemie, Glaxo-Wellcome, Hampden Data Services, Questel.Orbit, Rohm & Haas and UMI. The Trust is looking to increase the number of Trustees, and if you would like to join the Board and help to further the aims of the Trust, please contact Bill Town, Chairman of the Board of Trustees, ChemWeb, Inc. 34- 42 Cleveland Street, London, W1P 6LB, UK, Tel: +44 (0) 171 323 0323, e-mail

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