Issue 49


Issue 49

June 1998

Reports and Articles

Reports from the Joint MGMS/CSA Conference, University of Sheffield, April 14-16

Gavin Harper reports:

Sheffield may have become best known for its fictitious male strippers with the recent success of the film ‘The Full Monty’, however from April 14-16, it played host to a far worthier group of people with a conference on ‘Computational Approaches to the Design and Analysis of Combinatorial Libraries’. The meeting was organised and hosted by Peter Willett and Val Gillet of the Department of Information Studies at Sheffield University in conjunction with the Chemical Structure Association and the Molecular Graphics and Modelling Association. The conference attracted an international audience, with strong representation from both industry and academia. My presence there was made possible by one of two student bursaries sponsored by the CSA Trust, and allowed me to present a poster on a probabilistic method for compound selection part of my DPhil work in the Department of Statistics at the University of Oxford.

The setting of Halifax Hall during term-time a student Hall of Residence was ideal for the conference, with pleasant grounds and good facilities. Alas, all that international delegates had heard about the British weather proved true as the surroundings were pounded with snow and rain interspersed perversely with sudden bouts of sunshine during our stay.

Lunch on Tuesday 14 April kicked off proceedings, as the last of the delegates arrived in Sheffield. After the customary welcome, the first afternoon session began on Representational Issues. First up was Johann Gasteiger from University of Erlangen, speaking on ‘The Simulation of Chemical Reactions’, describing the reaction prediction system EROS. This was followed by John Blankley of Parke-Davis who told us about ‘Modal Fingerprints and their Use in Molecular Diversity Analysis.’ A modal fingerprint is the fingerprint equivalent of the maximum common subgraph, and John looked how it might be used to order sets of compounds with regards to similarity or diversity, also discussing the use of threshold analysis. Following him was supposed to be Matthias Rarey, however his airline had conspired to keep him away, and so Mark Bures from Abbott Laboratories manfully stepped in. He spoke about ‘Analysis and Application of Molecular Diversity’, proposing and comparing a number of similarity/diversity descriptors, and discussing how they could be used to explore the diversity of large databases and combinatorial libraries. Finally, Geoff Downs of BCI Ltd. spoke on ‘Fast Clustering of Very Large Databases and Combinatorial Libraries’, particularly the somewhat neglected K-means method, and its use in conjunction with the much-favoured method due to Ward.

A poster and exhibition session gave an opportunity to get our breath back. To finish off the day before supper, Wendy Warr gave a report on the Dallas ACS symposium on Diverse Perspectives on Chemical Diversity. In inimitable style, Wendy gave us a whirlwind tour of the highlights of the ACS meeting. The day ended with a drinks reception, buffet supper, and the chance to make the acquaintance of the bar, an opportunity few missed.

The morning of day two was the first of two sessions on ‘Computational Methods’. There were contributions from Cait Murray of Chemical Design, Jonathon Mason of Bristol Myers Squibb, Stephen Pickett of Rhone-Poulenc Rorer, Dmitris Agrafiotis of 3-Dimensioanl Pharmaceuticals and Mark Hermsmeier of Bristol Myers Squibb. The papers described various perspectives on, and approaches to the design of libraries. Cait spoke on ‘Design of Libraries to Explore Receptor Sites’, Jonathon on ‘New Pharmacophore-based Methods for molecular Similarity Applications and to Design Diverse and Biased Libraries’, and Stephen on ‘Combinatorial Library Design and molecular Diversity Analysis using methods Based on Multi-Centred Pharmacophores’. After coffee, Dmitris talked about ‘A Rational Approach for Combinatorial Drug Design’ with their system DirectedDiversity, while Mark told us about ‘Shape optimization in Large Virtual Libraries Using a Genetic Algorithm: Implications for Library Design’.

By the end of all that, lunch was very welcome, and was followed by time allowed for another visit to the exhibitions and posters, which were on display throughout the conference.

The afternoon session was ambiguously titled ‘Applications’. Alain Calvet of Parke- Davis spoke on various ways of enhancing the design of combinatorial libraries, and was followed by Matthias Rarey of the German National Research Center for Information technology, who by now had overcome airline obstruction to take up the slot vacated by Mark Bures. After yet another fix of caffeine, Darren Green from GlaxoWellcome told us why his computational chemistry aids were “what you want, what you really really want”, including some interesting web-based tools. He was followed by Bohden Waskowycz describing the package PRO-SELECT, which integrates the high-throughput synthesis of combinatorial chemistry with the rational screening approach of structure-based design. Finally, Chris Murray of Proteus Molecular Design told us about a new scoring function for binding affinity prediction and docking applications. The function had been ported into PRO-SELECT.

After a well-deserved break, delegates met up again for the social highlight of the programme. We were bussed to the historic Cutlers’ Hall for a tour of the hall and its centuries-old silverware exhibits, and a wonderful drinks reception and meal.

The session on the final morning was the second on ‘New Computational Methods’. David Wilton from Sheffield spoke about ‘Algorithms for Dissimilarity-Based Compound Selection’. In a similar vein, Robert Jilek from Tripos looked at ‘Database Subset Selection methods’, comparing methods based on diversity and representativeness with random selection. Jens Sadowski from BASF’s talk asked how to discriminate in a general sense between drugs and non-drugs, using sets from the World Drug Index and the Available Chemicals Directory as examples. Marvin Waldman gave a rather nice discussion of ‘Metrics for Optimization of Combinatorial Libraries’ proposing a new ‘Gaussian Volume’ metric for quantification of diversity, motivated by a theoretical consideration of the desirable properties of a diversity metric. Finally, Nick Perry from knoll finished off the session as it had begun, looking at the ‘Selection of Diverse Database Subsets’. Some brief closing remarks were followed by lunch, before delegates disappeared into taxis, thoroughly exhausted.

What seemed to be the overall message from the conference was that in the past three or four years, computational aids to combinatorial library design and analysis have developed from their infancy to a stage where they are potentially useful everyday tools for drug discovery. In the future, there is a need to make these tools available, and encourage their use by as broad a range of people involved in the drug discovery process as possible, rather than keep the tools as the pet projects of computational chemists. There had been many recurring debates over the three days. For instance, “what numerical measure of diversity should we use?” Or “are genetic algorithms or simulated annealing more appropriate methods of optimization?” What became clear was that although a wealth of methods and tools have been developed, which one is the most suitable will depend on precisely what job it is required to do. Nonetheless, these technologies will be vitally important in the future, and it is important to assess where and when they should be integrated into the drug discovery process.

Gavin Harper, University of Oxford

Andrew English reports:

The Conference on the Computational Approaches to the Design and Analysis of Combinatorial Libraries took place April 14-16th of this year at Halifax hall, Sheffield. Sponsorship by The Molecular Graphics and Modelling Society (MGMS) and the Chemical Structure Association Trust provided a number of bursaries for young scientists to participate in this conference. The programme consisted of a series of oral presentations, posters sessions, and a commercial software and hardware exhibition.

As a Ph.D student largely involved with structural biology, the conference provided me with a fascinating introduction to the field. The opportunity to meet both experienced scientists and those newer to the field was valuable.

The talks were divided into four sessions: Representational issues; New computational methods I; Applications; and New computational methods II. All were of a high standard and spanned a wide range of issues, although there was some overlap in the material covered. Some of the talks perhaps assumed too much knowledge a priori and as such were difficult to follow. It may have been of some use for the inclusion of workshop-style sessions. I found the poster sessions of greatest benefit as they provided the opportunity for younger scientists and students to present their own research work. Many of the posters reflected the content of the oral presentations while providing a more relaxed and informal forum for the exchange of ideas. In addition, the exhibition provided some excellent demonstrations for those interested. The conference dinner was held on the evening of the 15th April in the magnificent Cutlers’ hall, Sheffield providing a marvellous backdrop to much lively conversation.

In conclusion, I would like to thank the Chemical Structure Association Trust for the generous bursary, which gave me the opportunity to present a poster. Although my main interests lie largely in other areas I found the conference extremely valuable and worthwhile.

Andrew English, University of York

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Life Sciences Research group needs help in developing CORBA-based standards

I would like to encourage all of the members of the CSA to take a look at the efforts of the “Life Sciences Research” (LSR) group to create CORBA-based standards, including chemical information standards. CORBA is the international standard software technology defined by the Object Management Group (OMG) for integrating distributed heterogeneous systems.

The OMG was established in 1989 and is a consortium of over 850 software vendors, developers and end users with the collective mission of promoting the theory and practice of object technology by developing vendor-neutral open standards for object- interoperation (http://www.omg/org).

I believe that CORBA presents new opportunities for the successful interoperation and integration of life sciences research software. To date, the LSR group has been focused on bioinformatics related efforts but there is a small chemistry group, chaired by Paul Weber of Tripos, that is interested in moving forward with chemistry-related standards. We could really use your help!

The Life Sciences Research Domain Task Force (LSR) group is a consortium of people representing industrial companies, academic institutions, software vendors and hardware vendors from all over the world who are working together within the Object Management Group (OMG) to improve communication and interoperability among computational resources in life sciences research. These goals will be achieved by promoting the evolution of object interfaces to life sciences resources and frameworks and the eventual adoption of standard interfaces via the OMG technology adoption process.

The LSR group was formed on 6th August, 1997 in Philadelphia USA. This inaugural meeting was attended by approximately fifty people representing forty organisations, many from pharmaceutical research and related industries. The scope of the LSR group covers any aspects related to life sciences research, including but not limited to the following:

  • genomics
  • bioinformatics
  • genetics
  • cheminformatics
  • structural biology
  • computational chemistry
  • computational molecular biology
  • clinical trials

As part of the OMG, the LSR group is completely open and non-profit making and encourages those interested to get involved as soon as possible by attending meetings and responding to the group’s request for documents. It is not necessary to be an OMG member to participate in this process. For more information please see

The next meeting of the life sciences research group will be co-located with the second annual Objects in Bioinformatics conference at the Wellcome Trust Genome Campus near Cambridge, UK. The LSR meeting will take place after the OiB conference from 5th – 7th August, 1998. For more information please see

Please don’t hesitate to contact me if you have any questions or comments.

Lisa Staggenborg
(Email:, Phone: 614-846-6230, Fax: 614-846-7948)

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CAS Registry Numbers and Beilstein

There have been discussions in June on the CHMINF list lamenting the lack of CAS Registry Numbers in the Beilstein database for recent compounds. Yvonne Schickel from Beilstein and Eric Shively from CAS responded to the list, and their replies are reproduced here, with their permission.

The Beilstein perspective:

“At Beilstein Information Systems in Frankfurt, we have been following all the various conversations on this subject with interest, as we are always listening to users of our products in any forum available. It is difficult to respond thoroughly to the topic because a lot of the information circulating is easily misinterpreted. But we would like to make a few points that will hopefully clear up some misinformation and help put the issues in perspective.

“The first point is that none of the large chemical structure files is a superset of everyone else’s file. It is quite true that a significant number of the compounds covered in the Beilstein database do not have CAS RNs associated with them. And the CAS file does not list Beilstein registration numbers. It is also a fact that any registration number (also the CAS number) simply assigns a label to how a particular structure contained in the file is recognized by the conventions used by that file. This is true of publicly available files and also proprietary structure files. Studies have shown that most structures are published only once, and the organizations abstracting from the literature have different histories, different guidelines of abstraction and the result is differing content. Most of the Beilstein structures from the years 1771 through 1960 are not in the CAS file and in more recent time periods, the coverage of both files still diverges in this sense, even though there is of course considerably more overlap.

“The second point is that the lack of comprehensive inclusion of CAS RNs in the Beilstein file is not new information. It has been widely known for years. Much of the cross referencing available in the Beilstein file was accomplished by cooperation between CAS and Beilstein in a project that was on-going for several years. Though dealing with the limitations of different chemical structure conventions and differences in years of coverage and abstracting guidelines, the project produced a good result – the cross referencing which still exists – and Beilstein recognized the effort and goodwill of CAS. Costs of the project and changing business conditions presumably led to termination of the project by CAS in 1994. So the suggestion made by some contributors to this topic – that the situation is somehow related to recent changes in ownership and management of Beilstein Information Systems – is entirely untrue. Much more could be presented and debated regarding structure conventions, search techniques and the desirability of a single convention. But it is doubtful that scientists will ever be satisfied with only one viewpoint established in practice, or trust in just one source for all their chemical information needs. This is why more extensive reservoirs of electronic information and enhanced linking of information sources are constantly becoming available. A search of all the relevant sources continues to be the recommended practice for comprehensive information needs, and the relative objectives and skills of the user are still the most important factors in determining the sequence in which they use information products”.

Yvonne Schickel, Marketing Communications, Beilstein Information Systems, Frankfurt, Germany e-mail:

The CAS perspective:

“In light of some recent discussion of the CAS Registry and the availability of CAS Registry Numbers, I hope these comments are helpful. CAS strives to balance the needs of the users of chemical information for wide availability of CAS Registry Numbers, with the fact that we are a self supporting division of the American Chemical Society. As many of you know, fees derived from sales of CAS information services are necessary to support the work of our many scientists in building our databases. CAS generally makes CAS Registry Numbers available to scientific researchers around the world and they are widely used for many purposes. CAS does not make CAS RN’s available to commercial organizations who wish to build a collection of millions of CAS RN’s for resale.

“As always, we welcome any questions or comments on the CAS Registry. Please send them directly to me at”.

Eric Shively, Marketing Communications,
CAS 614-447-3847

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ChemDex-UK – Directory of UK chemists

The Chemdex-UK database has been described as a ‘Yellow Pages’ of chemists and their research and business interests. Developed by Dr Mark Winter and Dr John Holliday in the University of Sheffield’s Department of Chemistry, Chemdex-UK is a free internet-based directory of staff from all areas of the chemical community. The database contains details of chemists and their departments, mainly from the UK, and can be searched from anywhere in the world via the World Wide Web. The project is supported by the Royal Society of Chemistry and has recently won the backing of the Department of Trade and Industry.

The database is still in its infancy, but is expected to include chemists from a wide range of institutions, academia, industry, government, private contractors, etc., and will eventually include individuals representing all chemical disciplines, including molecular modelling and chemical information. The site has also attracted interest from chemists around the world, many of whom have registered on the database.

Presently, Chemdex-UK contains information on nearly two thousand chemists from about two hundred institutions. The database is searchable via the Web (URL: using chemists’ surname (i.e., family or last name), institution (department or company) or keywords. Chemists can register on the database via the Web and can include details about their research interests and the department or company in which they work. Users have complete control over their personal entries on the database; all records are password-protected and can be updated at any time.

Chemdex-UK will be of considerable use to the chemical community in establishing links between academic chemists, industrial collaborators, individual contractors and suppliers, government institutions, as well as prospective employers, employees, and postgraduate students. If you wish to register on Chemdex-UK, fill in the forms at the above website.

John Holliday, Department of Chemistry, University of Sheffield.

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Chemistry Webmasters meet again on Wrong Trousers Day at Bristol!

The 4th Annual Chemistry Webmasters meeting, organised by the Royal Society of Chemistry, was hosted by the Bristol University Chemistry Department on 3rd July. This year, the emphasis was on the developments and impact of the web in chemistry teaching, from school to University levels. After a brief introduction by Professor Selby Knox, the Head of Chemistry at Bristol, Henry Rzepa opened the day with a talk on “The needle in the chemical haystack – finding chemical information on the web”. Henry showed how the use of meta-data could improve the retrieval of information through the search engines. He described the Dublin Core meta-data standard which can help to make web documents more accessible and which could be used to provide self-describing chemical information in the future. The talk can be found at

There were two lectures covering the use of the web in schools. Irene Ordidge from the new British Educational Communications and Technology agency, BECTa, ( which has replaced the National Council for Educational Technology (NCET), described how they are supporting the government in creating a National Grid for Learning in schools. The aim is to get all schools (primary and secondary) online and to provide virtual teacher centres to help both teachers and parents with education. Keith Wilkinson, from Winchester College, outlined The Chemists’ Net ( a resource for secondary school chemistry teachers in the UK and Europe.

It was Wrong Trousers Day at Bristol, where, for the payment of a contribution towards a well-known charity, you could wear the most way-out trousers you could find. Unfortunately only the Bristol lecturers and delegates were aware of this and therefore able to take advantage of it. At least it was easy to recognise those who were on home ground! Several lecturers covered the setting up of virtual courses and web-based assessment. John Maher, from the Inorganic Chemistry department at Bristol, introduced the use of TALWEB – Teach And Learn – to monitor and assess student performance by providing multiple choice questions on the web. It can also be used for single fixed tests under exam conditions. Paul Browning, also from Bristol, described the setting up of virtual geology courses, using software for assessment, Tutorial Markup Language, student tracking and questionbanks. Details are available at Mark Winter, from Sheffield (dressed in normal trousers!) looked at the course packages available and the www course management system, WebCT

A break for afternoon tea gave delegates an opportunity to look at the various WWW “poster” demonstrations.

The problem of quality of web sites is being addressed jointly by the University of Keele and the CTI Centre (Computers in Teaching Initiative) at the University of Liverpool. Adam Durie from the CTI Centre and Paul Yates from Keele described plans to review web resources for chemistry teaching, and they asked for volunteers to review sites. The final presentation of the day, from Karl Harrison of Oxford University, covered the use of Chemistry plug-ins, in particular Chem3D. The problem of the incompatibility between Chime and Chem3D was addressed both in Karl’s talk and in the Question and Answer session introduced by Mark Winter. As in previous Webmasters meetings, the Question and Answer session provided a lively opportunity for delegates and lecturers to interact with their problems and hopes for the future of using web resources in teaching. It is too early to say whether or not students will become better chemists as a result of using the WWW, but a study in Australia has shown there are likely to be marked improvements.

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Chapman & Hall Update

CSA members may have heard a variety of rumours about goings-on at C&H. Most of these are probably correct, but here is a (fairly) authoritative statement from me.

C&H had been owned by Thomson since the 1980s. Chemical information was only a part of C&H’s publishing activities. Thomson put C&H up for sale and the purchasers were Wolters Kluwer, not well known for their experience in molecular orbitals. W-K announced that they were to retain only the medical journal publishing activities and served redundancy notices on nearly all C&H staff, to take effect at the end of May. For the last two years or so the chemical database programme had been part of the Electronic Publishing Division of C&H, founded to exploit the success of the chemical dictionaries by expansion into other sciences. This Division has now been disbanded and the staff made redundant. Offers were made to some core chemical database people to stay on while a buyer was found.

A new owner has now been found and an announcement on the finalisation of the deal is expected shortly. Those of us left are successfully managing to keep the compilation, updating and publication of the Dictionary of Organic Compounds, Dictionary of Natural Products and the others running, including technical customer support, but obviously with no product development or active marketing at the moment.

CSA members still at this address are Fiona Macdonald and myself. Jane Macintyre is at NFER Nelson (, Stephen Jeffery is at FT Management ( and Steve Thompson is at Huntingdon Biosciences (

More news when we can give it. A big thank-you to Thomson and Wolters Kluwer.

John Buckingham

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Forthcoming Conferences and Meetings

Joint CSA and RSC CIG Autumn Meeting on Patents and Competitor Intelligence Thursday, October 8th 1998 Burlington House, Piccadilly, London

The need to keep up-to-date with competitor activity is becoming increasingly important, particularly in the pharmaceutical industry, where there is considerable pressure to find more efficient ways of drug production. The information contained in patents provides an early indication of competitor companies’ Research & Development activities, but with the rapid growth in online availability of patent information, it is becoming more difficult to navigate through the wealth of data. This one-day meeting, organised jointly by the Chemical Structure Association and the Royal Society of Chemistry Chemical Information Group, will review the software and services available to assist with Competitor Intelligence. Following an overview of the subject by Wendy Warr, there will be key presentations from both users and suppliers of the information, which will be backed up by demonstrations.

The cost of attending the meeting is just £20 to members of either organisation, or £30 to non-members. Coffee, buffet lunch and tea is included, and the day will end with a cheese and wine reception which will give an opportunity for further discussions and to view the demonstrations.

Numbers are strictly limited, so early application is advised. Further information and registration forms are available from:

Gez Cross, Product Manager, Derwent Information Ltd., 14 Great Queen Street, London, WC2B 5DF, UK.
Tel: +44 (0)171 424 2142. Fax: +44 (0)171 344 2900.

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Joint CSA/CINF Symposium – ACS Meeting, March 21-25, 1999, Anaheim, CA

Preliminary Announcement

Title: Online services in the Internet era

of online services based on the World Wide Web in the last five years is threatening to revolutionise the online industry. In this symposium, speakers, both from traditional online services and from virtual web communities, will outline their visions for the future of the online industry in the Internet age.

Speakers will be invited from organisations such as:

CAS; ACS; Dialog Corporation; Questel/Orbit; ChemWeb; ISI; ChemConnect; TDS; NIST

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Fifth International Conference on Chemical Structures, Noordwijkerhout, June 1999

The fifth in the series of these very successful triennial conferences will be held from June 6 – 10, 1999, at the beautiful Leeuwenhorst Congress Center in Noordwijkerhout, The Netherlands. The conference is jointly organized by the Chemical Structure Association (CSA), the Chemistry-Information-Computer Division of the Society of German Chemists (GDCh), the Division of Chemical Information of the American Chemical Society (ACS), the New Swiss Chemical Society (NSCS), the Royal Netherlands Chemical Society (KNCV), and the Royal Society of Chemistry, Chemical Information Group (RSC).

As in preceding conferences, the most recent methodologies, applications and products in the area of chemical information will be discussed in plenary sessions, posters and during an exhibition. Topics will include molecular representation, combinatorial chemistry and molecular diversity, web-based technologies and electronic publishing, molecular similarity, molecular modeling, and chemical synthesis. Reduced registration fees and a small number of bursaries are available to encourage students to attend this important conference and to present their research.

Attendees will have sufficient free time to interact with their colleagues, to enjoy the beautiful surroundings of the Center, and to take advantage of the vicinity of Amsterdam.

In the age of electronic communication there will be no hardcopy announcements. Look for a “Call for Papers” and more details about the conference on the homepage of the American Chemical Society, Division of Chemical Information and on the CSA website during the next few months. These announcements will also be published on relevant listservers. Submitted papers will be evaluated by a Scientific Review Committee that includes Professor Johann Gasteiger, Dr. Gerald Maggiora, and Professor Peter Willett.

For more information contact:
Guenter Grethe, Conference Chairman <>
Janet Ash, CSA Chairman <>, The Roundel, Frittenden, Cranbrook, Kent, TN17 2EP, UK. Tel/Fax: +44(0)1580 852270

able to publish it.

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Cambridge Healthtech Institute Announces Second European Conference

Strategies and Techniques for Identification of Novel Bioactive Compounds

October 7-9, 1998 – Hotel Inter-Continental, Zurich, Switzerland

Corporate Support Provided Jointly By:

  • Cambridge Combinatorial Ltd.
  • Cambridge Drug Discovery Ltd.
  • Oxford Molecular Group plc

Cosponsoring Journals:

  • Combinatorial Chemistry and High Throughput Screening published by Bentham
  • Current Pharmaceutical Design published by Bentham
  • Drugs of the Future published by Prous
  • Molecules published by MDPI

Scientific Advisory Committee:
Dr. Petr Kocis, Zeneca Pharmaceuticals
Dr. Shu-Kun Lin, Molecular Diversity Preservation International (MDPI)
Dr. Alisdair MacDonald, Argonaut Technologies, Inc.
Dr. Pierfausto Seneci, GlaxoWellcome S.p.A.

Dr. Jochen Antel, Solvay Pharma
Dr. Andrew Baxter, Astra Charnwood
Prof. Mark Bradley, University of Southampton
Dr. Ernst B^nrgisser, Discovery Technologies Ltd.
Dr. Alain Calvet, Parke-Davis Pharmaceutical Research
Dr. Patrick Coffey, Biotage Division of Dyax Corp.
Dr. Ferenc Darvas, ComGenex, Inc.
Dr. Sheila H. DeWitt, Orchid Biocomputer, Inc.
Dr. Simon Fogarty, Cambridge Drug Discovery Ltd.
Dr. Jonathan Frost, Synthelabo Recherche
Dr. Steve Gallion, ArQule, Inc.
Dr. C. John Harris, BioFocus plc
Dr. Peter Hecht, Tripos GmbH
Dr. Karsten Henco, EVOTEC BioSystems
Dr. Nick Jones, Cambridge Combinatorial Chemistry
Dr. John L. Krstenansky, EnzyMed, Inc.
Dr. Hugo Kubinyi, BASF AG
Dr. Aubrey J. Mendonca, IRORI
Dr. Andrea Missio, GlaxoWellcome Medicines Research Centre
Dr. Daniel Obrecht, POLYPHOR Ltd.
Dr. Dieter Poppinger, Novartis Crop Protection AG
Dr. Janice Ramieri, Biotage Division of Dyax Corp.

Session: Molecular Diversity and Library Design
Novel Combinatorial Chemistry for Drug Lead Discovery
Focused Libraries for Lead Expansion and Optimization: A Toolbox Approach
Molecular Diversity Preservation and Exploitation for Bioactivity Screenings
An Integrated Biocatalytic/Chemical Approach for Bioactive Compounds
Strategies and Technologies for Lead Optimization
In Vivo Leads from Diverse Libraries: New Diversity Approaches

Session: Combinatorial Synthesis
Versatile Resin-Bound Synthons and Traceless Linkers
Synthesis on a Chip
Lead Discovery Using Solid-Phase Chemistry
New Resins and Linkers for Combinatorial Synthesis
Advances in Parallel Synthesis
Chips, Cubes, and Tubes: Taking Library Generation to the Next Level
Solid Supported Synthesis of Protein Epitope-Derived Compound Libraries
An Open, Multivendor Specification for High-Throughput Organic Chemistry (HTOC)

Session: High-Throughput Screening
New FCS-Based Read-Out Technologies for Miniaturized, High-Throughput Applications
Novel Lead Generation through Integrated Target Discovery and HTS
Integrated Discovery with a Novel Automation Concept for HTS
Informatics for HSS and HTS at Novartis Crop Protection

Session: Computational Methodologies and Chemoinformatics
Practical Aspects of the Design and Synthesis of Combinatorial Libraries
Drug Discovery through Synergy: The Full Integration of Chemistry and Informatics
Integration of Combinatorial Chemistry and Structure-Based Drug Design
Similarity and Dissimilarity: A Medicinal Chemist’s View
Design, Analysis, and Comparison of Combinatorial Libraries

This conference is designed to provide a valuable forum for researchers involved in all aspects of combinatorial chemistry and high throughput screening. Register by September 4, 1998 to receive the advance registration rate of $845 for commercial companies and $395 for academic, government or hospital-affilated organizations. Please contact Cambridge Healthtech Institute at 617-630-1300 for more information.

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Awards and Bursaries

Chemical Structure Association Trust Award 1998

The Chemical Structure Association Trust is an internationally recognised Trust established to promote education, research or development in the area of systems and methods for the storage, processing and retrieval of information about chemical structures, reactions and compounds.

Applications are invited for the 1998 Chemical Structure Association Trust Award. The Trust is offering an Award of up to two thousand pounds sterling for the best applicant seeking funds for education or research in chemical information.

Anyone working in the field of chemical information research can apply and application can be made for funds to attend a relevant conference, for travel (e.g. to collaborate with another research group) or for hardware or software to assist with the research project. The award is unlikely to be given exclusively for hardware and software. The application should include:

  1. A statement of academic qualifications
  2. Details of relevant work and a statement of research recently completed by the applicant
  3. The purpose for which the award is required. The clarity and relevance of this statement will be crucial in the evaluation of the applicants
  4. Letters from two academic references to support the application.

Award winners are expected to write a short report, within one year of receiving the money, giving details of how the money was spent.

The Trust has previously supported the continuation of research studies in biomedical interactions including molecular recognition processes and drug design; a novel combination of reaction indexing and synthesis planning; clustering of chemical structures for property prediction; and investigation of reaction mechanisms. The work of younger scientists in developing countries has also been made possible in conjunction with some of the awards.

Recent award winners, and their areas of research, are as follows:

  • Marina Molchanova, Zelinsky Institute of Organic Chemistry, Moscow (use of graph theoretical and combinatorial algorithms in structure generation)
  • Weifan Zheng, University of North Carolina (QSAR and combinatorial chemistry)
  • Aniko Simon, University of Leeds (chemical literature data extraction)
  • Eugene Babaev, Moscow State University (computer-assisted synthesis)
  • Gareth Jones, University of Sheffield (for presentation of paper on genetic algorithms at an ACS National Meeting)
  • Vladimir Kvasnicka, Slovak Technical University (neural networks for prediction of physiochemical properties)
  • Rainer Herges, University of Erlangen-Nuernberg (reaction databases and quantum chemistry)

Applications must be submitted by 31st July 1998, preferably by e-mail, to the Chairman of the Awards sub-committee, Professor Michael Lynch, at:

Any postal applications should be sent to:

Janet Ash
Secretary of the Chemical Structure Association Trust
The Roundel
Kent TN17 2EP

The Award will be presented at the International Chemical Information Meeting in Nimes in October.

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Student bursaries available for the Chemistry and the Internet conference

Two bursaries are being offered through the Chemical Structure Association for students to attend ChemInt’98, the Chemistry and the Internet conference to be held in Irvine, California, from 12th -15th September 1998. Applicants must currently be in full-time education, and the bursaries cover registration fees, but not travel or accommodation.

To apply for a bursary, please send details of your education and qualifications, together with a supporting reference, by e-mail, to Janet Ash ( by 31st July. Requests for assistance with accommodation costs may also be considered, but no travel expenses are available.

Full details of the conference are given at

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Tony Kent Strix Award

The Institute of Information Scientists has set up a new Award in information science in memory of Dr Tony Kent, a past Fellow of the Institute, who died in late 1997 (an obituary was printed in the last Newsletter). Tony made a major contribution to the development of information science and information services in the UK and internationally, particularly in the field of chemistry.

The Award will be given annually, and presented immediately after the Institute’s AGM, held in September each year, in recognition of an outstanding practical innovation or achievement in the field of information retrieval. This could take the form of an application or service, or an overall appreciation of past achievements from which significant advances have emanated.

The Award will be known as the “Tony Kent Strix Award”. The strix is an owl, and this name reflects both Tony’s life-long interest in birds, and the name of one of the last and most successful information retrieval suites which he created, all of which had ornithological names.

Nominations for the Award will be judged by a panel of distinguished experts. Potential candidates will be identified from recent publications, conference proceedings, and nominations from the profession. The selection process for 1998 is already under way, but further details of the Award can be obtained from:

Alan Gilchrist, Editor, Journal of Information Science, 38 Ship Street, Brighton, BN1 1AB, UK

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Press Releases and Product News

ChemInfo WebServer Subscription Service Offers Rapid Web-Based Substructure Searching.

June 1st, 1998 — CambridgeSoft’s ChemFinder WebServer was introduced more than two years ago as a free service providing World Wide Web links to chemical information. It has become one of the most heavily used chemistry resources on the Web, processing about 15,000 searches per day from over 3,000 different people. Now CambridgeSoft has introduced the ChemInfo WebServer, available from CambridgeSoft for just $29 for a 90-day subscription, or $49 for a one-year subscription. While retaining all the benefits of the free ChemFinder WebServer, the subscription-only ChemInfo WebServer adds enhancements to the generality of queries, the speed of service, and the amount of data returned. It works with the ChemDraw Plugin, allowing chemists to sketch the desired structure or substructure from within their Web browsers. The ChemInfo WebServer is supported by a dedicated server with provides faster responses, even for the more general searches permitted.

CambridgeSoft provides high quality desktop software for scientist and engineers working in the chemical, pharmaceutical, biotechnology, petroleum and other chemical-related industries, as well as in government laboratories and universities. Information about CambridgeSoft products and distributors worldwide is available from CambridgeSoft’s World Wide Web site at, or by calling 800 315-7300 or 617 491-2200.

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The 18 millionth substance is registered at CAS

On June 15, 1998 CAS identified and entered into the CAS Registry the 18 millionth chemical substance. The CAS Registry is the world’s largest substance identification system. The 18 millionth substance appeared in a patent application dated April 30 from Merck & Co., Inc.

To celebrate this accomplishment, staff of Chemical Abstracts Service formed a human replica of the structure on the CAS campus in Columbus, Ohio. A colour version of this structure, as viewed from a helicopter overhead, is at Before the picture was taken a chemist was taken up to 1000 feet by helicopter to certify that the structure was correctly formed!

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New Members and Personalia

New member:

Please welcome new member Dr. Adrian Shell, who works for Elsevier Science on part of the organic chemistry project which currently includes four electronic products.

Adrian describes his backgound: “I became interested in chemical information during my PhD. After my PhD I presented a lecture to postgraduates on how to use the organic literature. For two years I worked as a personal assistant to two research groups and performed various chemical database/literature searching projects as well as teaching the groups how to use the electronic and paper chemical information”

We are delighted to welcome a new member from Japan: Soichi Tokizane, currently working with Science Information International Ltd Tokyo, has been involved with chemical information for 20 years.


Congratulations to Peter Norton, a former Director of Derwent Information, who after many years as an ordinary member has retired and become our 3rd Life Member. Peter now divides his time between his home in Richmond-upon-Thames and his county of origin (Yorkshire).

A number of members from Thomson Science, including Chapman and Hall will be moving jobs in the near future. We will keep you informed about their new positions.”

Rob Brown gets married

On 20 June, 1998 the population of the tiny village of Wellingham (Norfolk, England) was massively augmented as guests from both sides of the Atlantic gathered to celebrate the marriage of CSA committee member Rob Brown and Wendy Fischer. Rob will be known to many as Director of MSI’s Combinatorial Chemistry Consortium and prior to that through his work at Abbott Labs and The University of Sheffield. Wendy hails from Wisconsin and works in sales. Both now live in San Diego.

The wedding ceremony took place in the Church of St Andrew, Wellingham and the reception was in a field across the road (in a marquee!). The bride was resplendent in white – the groom wore a dark suit. Best man was actor and brother of Rob, Christopher James whilst the bridesmaids came all the way from Illinois. Notable guests included Geoff Downs (accompanied by wife Rosemary) and John Barnard.

The early part of the day was sweltering but as evening came and the temperature cooled, the joint started rocking to the hot vibes of a London-based band who magnificently entertained the assembled company into the night.

We wish both Rob and Wendy much joy and happiness as they embark on their journey through life together.

Tony Faulkner retires

Tony Faulkner has retired after 37 years at Pfizer in Sandwich. Tony was the Editor of the first edition of the CNA(UK) Newsletter (predecessor of the CSA Newsletter) and one of the founders of the CAOCI project which lead to the development of the Available Chemicals Directory. Best wishes for your retirement, Tony!

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Books for the Archives?

Wanted: Copy of “Chemical Information Systems”

Our first member from Japan is looking for a copy of the book Chemical Information Systems ed. Ash and Hyde, published in 1974. Do you have a spare copy, or is your library getting rid of old books? If you can help, please mail Soichi Tokizane at

Available (for cost of postage):

The CSA Archives has a number of copies of the book “Modern approaches to Chemical Reaction Searching”, ed. Peter Willett, published in 1986. The book represents the Proceedings of a CSA conference at the University of York in 1985. If you would like a copy, please mail Janet Ash on

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