Issue 55


Issue 55

July 2000

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REPORTS AND ARTICLES Joint CSA/CINF Symposium on Chemical Information and E-Commerce The CSA is delighted to have held a joint Symposium with CINF on E-commerce at the ACS Spring Meeting in San Francisco, and a full report is given below, reproduced by kind permission of ChemWeb. This report, written by Liz Rawlings, first appeared in The Alchemist on ChemWeb in April. The Symposium was expertly organised and chaired by Bryan Vickery of ChemWeb, but in spite of his efforts, there were some serious problems, mainly of an administrative nature, that were beyond the control of the CSA. An example of this was that the joint Symposium included morning and afternoon sessions, held in completely different parts of the Moscone Center – the morning session being held in Moscone North and the afternoon session in Moscone South. Unfortunately by the time that the CSA knew of this, it was not possible to change the venue of either of the sessions. Also, the rooms were capable of seating 500 people, which was far too large for the CSA/CINF Symposium. However the major problem we experienced was that in both sessions, two of the speakers did not turn up, leaving gaps between some of the presentations. Because of strict ACS rules on not altering timings of sessions, it was not possible to change the order of presentations. The CSA discovered later that one of the missing presentations had actually been given in another session. The speaker had declined to speak in the other session in view of his commitment to the CSA, but was still given a time and venue of his talk in the opposing session. Not surprisingly, the speaker was confused and ended up giving his presentation in the wrong session. In spite of these problems that we are sure can be avoided next time round, the CSA wishes to continue to hold an annual joint Symposium with CINF at the ACS Spring meeting, and discussions are currently underway to plan the Spring 2001 joint meeting.

Peter Nichols

At the ACS national meeting in San Francisco, Bryan Vickery, ChemWeb, Inc. presided at a symposium on chemical information and the development of Internet technologies to enhance e-commerce in chemicals. Several trading companies that were expected to send speakers (ChemConnect, CheMatch and E-chemicals) failed to do so, thus leaving it up to the ‘infomediaries’ to enlighten us.

The first speaker of the morning session was Doug Wagner from Sigma-Aldrich Research who spoke about the facilities that his company provides to buyers of chemicals on the Internet. He demonstrated the search capabilities which include locating products by name, structure, molecular formula and other criteria, then the product information, such as pricing, availability projections and safety information, through to order tracking and customer support. He said that order details are kept secure and private through encryption. Sigma-Aldrich (S-A) has relationships with several other companies including Haht for software development, Ariba for systems integration, and Emax for the inventory system. They also link up with universities and state departments for ‘home grown’ ordering facilities. S-A was voted E-commerce innovator of the Year by Network World magazine last year.

S-A had a massive catalogue of information on products prior to entering the e-commerce arena that gave them a head start. When asked by someone in the audience, Wagner said they get around two million page impressions per month on the site. Users must register in order to gain the geographical component in their query replies. If the product you want isn’t amongst the 200,000 available from S-A then one can send an email query as to availability elsewhere.

Charlie Sullivan from MDL Information Systems spoke about integrating reagent selection, ordering and inventory management and in particular about their software – ACD (Available Chemicals Database) and SMART (Sample Management and Reagent Tracking). He outlined the benefits of e-commerce including enhanced reagent selection, the reduced cost of doing business and more efficient supply-chain management. Then he took us through the process of purchasing – identify, select, order, receive (where an ERP [enterprise resource planning] inventory comes into play), pay, dispose and reorder – all of which can be integrated through e-commerce. The inventory system helps to reduce costs, satisfy compliance requirements and increase productivity by reducing the amount of time spent looking through catalogues. ACD contains information on 900,000 products and 468 suppliers and is updated twice yearly. ACD is available on SMART, which is oracle and java enabled, can be customised for each user and incorporates shopping-cart technology. Buyers can get information on purity, packaging, price, suppliers, delivery and shipping, and track their orders by way of a barcode. Sullivan listed other benefits of the system such as the online currency converter and online payment and fulfilment.

David Smith spoke on behalf of on the role of the infomediary in online commodities trading. Currently only one per cent of testing is available online, but it is predicted that by 2004 this will have increased to 20 per cent due to the proliferation of e-commerce and lab work being outsourced. Trading platforms are linking up with infomediaries to build trust between buyers and sellers in the global marketplace, who often haven’t met face-to-face. The infomediary provides quality assurance to protect both the buyer and the seller and assists in overcoming differences in geography, language and technical standards. is a non-partisan entity, providing independent testing of chemicals. It is a one-stop shop for sampling, surveying, testing and insurance services. They carry out quality audits and enter the results into their LabVault® software – one of its value-added services. They have alliances with leading industry players, such as ChemConnect and Eastman Chemical Company, and are involved in a number of markets including petrochemicals, polymers and fine chemicals. Its income is by way of charges as a percentage of each transaction. There are currently no online competitors to but Smith predicts that there will be number of new testing sites setting up within the next six months.

At the afternoon session Tad Hurst from spoke about an iResearch ® system for the acquisition of compounds used in pharmaceutical lead follow-up. Problems that may be encountered in lead selection include getting too many hits, getting spurious hits, having arbitrary decisions made and a lack of medicinal chemists to do the research. ChemNavigator aims to make medicinal chemistry ‘much smarter’ by assisting in selection of compounds. Users of iResearch ® can select compounds related to a lead structure using similarity comparisons and analogue searching. Hurst went on to explain the use of filters to end up with a more useful sample, such as automatic filtering to remove non-drug-like compounds (e.g. according to Lipinsky’s rules), filters which are based on physical properties or chemical structure, or the removal of undesirable chemical groups. Once the filters have been put in place, both substructure and similarity searches are run to help chemists from a variety of backgrounds to find what they want. ChemDraw and IsisDraw can be used to display search options. Search results show the 20 most diverse hits and the rest are arranged as similarity clusters to provide several levels of browsing. Along with the results come ancillary data such as patent alerts, expandability index and ‘fuzzy similarity’ – by which properties are inferred according to similar chemical attributes among a group of compounds. ChemNavigator has access to multiple suppliers. It links to IDdb investigational data and has employed anti-hacking measures and the encryption of data.

Mathew Clark from EMAX Solution Partners spoke about leveraging e-procurement in pharmaceutical R&D. He asked, “What’s driving the e-research opportunity” His answers included more advanced infrastructure, the low cost of computing power, the use of combinatorial chemistry to build databases and the Internet improving supply chain management. The cost of processing a purchase order by traditional methods is typically $75-150 compared with $15-40 for an Internet purchase, representing a saving of $60-110 per transaction. The Internet reduces the cost of goods through automation of sourcing and receipt of chemicals, provides support for supplier rationalisation and creates less need for stock rooms. EMAX can handle the entire acquisition process with search tools (sourcing), chemicals clearance (health and safety) and receiving (inventory and tracking) systems. EMAX (now part of works with Ariba portal system, Sigma-Aldrich and ChemDex to fulfil e-research requirements.

David Weber from ChemDex spoke about strategies for reaching customers through e-commerce. All suppliers now have an e-commerce strategy. Whereas business to customer (b2c) e-commerce is fairly easy to do – set up a web site and take credit card details – business-to-business (b2b) e-commerce is much more complex. One way of approaching b2b e-commerce is to use a vertical marketplace such as ChemDex. In 1997 when ChemDex set up there were virtually no others, by February 2000 there were more than 600 and it is estimated that by the end of 2001 there will be over 10,000 vertical marketplaces. ChemDex provides a suite of tools for communication between suppliers and scientists. It’s a one-stop shop with electronic searching, electronic signing off of procurement, access to rich content and multiple suppliers. Such a service allows scientists to concentrate on core competencies and their organisations to make considerable savings. Weber emphasised the need for suppliers to talk to their customers when developing their b2c and b2b strategies – these should focus on core competencies and could involve partnering to fill gaps in the skill set. In order to maximise online effectiveness, suppliers could consider providing scientific information and one to one (targeted) marketing to the desktop, as well as leveraged participation in customers’ procurement. ChemDex hosts everything on their site, but access from an Intranet can be integrated into the system. Weber noted that return on investment online is not short-term and that success online often matches offline success.

Liz Rawlings, Chemweb. Reproduced with permission from ChemWeb

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Chemical Information: Yesterday, Today and Tomorrow Presented at the Royal Society of Chemistry Annual Conference

16-20 April, 2000, UMIST, Manchester UK

This session was organised by the RSC’s Chemical Information Group, and covered the past, present and future of chemical information. Although intended for practising chemists, who would potentially have gained considerably from the session, the attendees were mainly information professionals.

Chemical information yesterday

On the justifiable assumption that chemical information commenced roughly at the same time as chemistry as a discipline, Dr Doug Veal (Doverton Ltd, UK) started his presentation by considering the documentation of chemistry during the 17th century. The primary literature had its origins at the time of the foundation of the Royal Society in 1665. The transition to “modern” chemistry occurred when Lavoisier dispelled the phlogiston theory at the end of the 18th century. Lavoisier published his Méthode de Nomenclature Chimique in 1787. In 1813 Berzelius introduced the element symbols used today, and a number of variants on periodic tables subsequently evolved. Secondary information sources, such as Beilstein and Chemical Abstracts, were also discussed. The presentation concluded with an overview of developments in the computer era, which began during the 1950s with the start of computerisation of Chemical Abstracts. Methods of storing chemical structures electronically through use of line notations and connection tables were also discussed.

Chemical information today

Helen Schofield (UMIST, UK) provided a review of chemical information at the start of the new Millennium. The medium of publication of chemical information is in transition. Books are still largely in print form, journals progressing rapidly to electronic, secondary bibliographic sources almost entirely electronic. Fully searchable structure and reaction databases have only ever existed electronically. Examples of the power of today’s chemical information systems were given, showing how databases such as Beilstein CrossFire can be used to identify potential new drugs. New tools, available for use with products such as SciFinder and Beilstein CrossFire or databases available through STN International, can be used to identify structure-activity relationships or competitor intelligence information. The impact of the internet was discussed, including the limitations to the information available at present. Information gateways, portals and the new discipline of cheminformatics were also mentioned.

Chemical information tomorrow

Perhaps the hardest task in this session fell to Dr Don Parkin (Chemical Database Service, Daresbury Laboratory, UK), who highlighted some of the issues likely to have impact on future developments in chemical information. Progressing from the present availability of systems capable of extracting trends in data, systems able to make predictions will become increasingly important, for example spectra predictions. Standardisation of file formats for 3D structures is likely to occur. Some of the problems of electronic journals will be solved, such as electronic archiving. The Web will probably become the standard method of accessing information and increasingly the means of purchasing chemicals, lab equipment and books. Systems such as CAS’s ChemPort and Beilstein’s LitLink will become further established. Dr Parkin was not optimistic about the future of traditional libraries, as the remaining printed material becomes increasingly out of date and new material is published electronically.

Helen Schofield, UMIST, UK

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Web preprints from CAS CAS has begun to abstract and index preprints, a new class of research report distributed on the Web in advance of or in lieu of formal publication.

CAS will monitor preprint servers in chemistry-related fields and begin indexing preprints posted in 2000. Abstracts and indexing for preprints will appear in Chemical Abstracts and CAplus and associated databases. The information will be accessible through all CAS electronic search services, including SciFinder, SciFinder Scholar, STN International, STN Express, STN Easy, STN on the Web, and CA on CD. CAS will process preprints as it does articles in traditionally published journals. CAS document analysts, who are themselves scientists, will summarise the content in concise abstracts and provide detailed indexing to lead researchers to relevant studies. Preprints will be distinguished from journal articles and other documents by a special field code.

CAS will continue to apply its usual criteria in selecting documents for coverage in CA. Web preprints reviewed by CAS scientists are those that:

  • report new information of chemical or chemical engineering interest;
  • identify authorship, either personal or organisational;
  • are publicly available (whether free of charge, for a fee or through subscription);
  • are expected to have some relative permanence or continued accessibility through a citable electronic address;
  • are original publications.

CAS interprets ‘chemical’ literature broadly to include chemistry-related papers in other disciplines, such as biomedicine and physics. Beyond the strictly chemical preprints, CAS expects many others will meet CAS’ subject criteria. This year several thousand preprints in the chemical, biological/medical, materials and environmental sciences may be added to CAS databases.

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IUPAC Chemical Identifier (IChIP) Project This report is based on the minutes of the initial meeting of the IUPAC Strategy Round Table: Representation of Molecular Structure: Nomenclature and Its Alternatives

The IUPAC Executive Committee recently approved the formation of an ad hoc Committee on Chemical Identity and Nomenclature Systems, with Dr Alan McNaught as Chairman. The CCINS will be responsible for developing systems for conventional and computer-based chemical nomenclature; cooperating with the four nomenclature Commissions (until the end of 2001); coordinating interdisciplinary activities in the nomenclature field; and recommending to the Bureau long-range strategy on chemical nomenclature.

The IUPAC Executive Committee also approved a feasibility study of the IUPAC Chemical Identifier (IChI) Project, to be managed by the CCINS. Steve Heller and Steve Stein of NIST were asked to coordinate this task, to recommend a list of individuals and groups that should be consulted initially, to propose a framework for addressing the issues, and to provide the IUPAC Secretariat with a feasibility report including a potential plan of action, by the autumn of 2000.

A ‘chemical identifier’ is a meaningful alphanumeric text string that can uniquely identify a chemical compound and facilitate its handling in computer databases. This code would be the equivalent of an IUPAC systematic name but would be designed to be easily used by computers. The Identifier could also include other information. There are several issues to be resolved as indicated below.

The aim of the IUPAC Chemical Identifier (IChI) Project is to establish a unique label, which has been named the IUPAC Chemical Identifier (IChI). This would be a non-proprietary identifier for chemical substances that could be used in printed and electronic data sources, thus enabling easier linking of diverse data compilations. IChI will not require the establishment of a registry system. Unlike the CAS Registry System, it will not depend on the existence of a database of unique substance records to establish the next available sequence number for any new chemical substance being assigned an IChI. It will use an as yet undefined set of IUPAC structure conventions, and rules for normalisation and canonicalisation of the structure representation to establish the unique label. It will thus enable an automatic conversion of a graphical representation of a chemical substance into the unique IChI label, a feature which could be built into desktop chemical structure drawing packages (such as ChemDraw, ISIS/Draw, etc.) and online chemical structure drawing applets (such as ACD/Draw).

A number of mutually incompatible attributes for IChI have been suggested. These are:

  1. It should be short, easily usable by humans and contain a check digit that could detect typing errors such as transposition of characters (as in the CAS Registry number)
  2. It should be fully reversible (i.e. a computer should be able to convert IChI back into a structure representation that can be displayed). This is likely to result in a representation too long to be used by humans.
  3. It should contain intelligence (i.e. it should group families of salts, stereoisomers, etc.) and thus be a type of classification system. Consensus needs to be obtained by the working group set up to investigate the feasibility of the project [or imposed by IUPAC management] before the IChI project can proceed to establish working groups to look at structure conventions and the rules for normalisation and canonicalisation.

The process progresses from input by a chemist of a structure, using drawing software, to the creation of the Identifier. IUPAC would define three aspects of this process: the rules for drawing a structure, the form of the in-memory representation of the structure diagram, and the mathematical algorithm for converting the in-memory representation to a text string, the Identifier.

The steps to convert from the drawn structure to the machine representation, normalisation and canonical-isation would be done by vendor developed software. This part of the process has been implemented by a number of software developers. The new aspect to be introduced by IUPAC would be a standard data table structure, which is necessary to allow the next step: the conversion of the data table to an alphanumeric text string. IUPAC would define the mathematical algorithm, and the implementation of the algorithm would be left to interested software developers. The output from application of the algorithm would be the IUPAC Chemical Identifier.

The process would be reversible if criterion 2 above is met, so that the Identifier could be used to recreate the machine representation. This would then allow either display of the structure or generation of the IUPAC name. The Identifier would thus serve as the computer equivalent of the IUPAC name for a molecule. This would facilitate searching the internet and labelling information in electronic documents with the name of the chemical substance in question.

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New MSc in Chemoinformatics at Sheffield University An exciting new programme in Chemoinformatics has been developed in collaboration with a consortium of leading agrochemical, pharmaceutical and chemical software companies.

The course covers the application of IT to chemical data and includes topics such as chemical databases, combinatorial library design, structure-activity relationships and structure-based drug design. The programme will also introduce students to the computing and information management tools necessary for the many posts in chemoinformatics that are now coming available.

  • EPSRC Bursaries available to eligible candidates
  • Industrial placement research projects
  • September entry for full-time (1 year) or part-time (three years) attendance
  • Open to graduates in chemistry-related disciplines

Further information and an application form are available from:
The Graduate Admissions Secretary, Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN.
Tel: +44 (0)144 2222630 Fax: +44 (0)114 2780300

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AWARDS IPI Award to Montagu Hyams Mr. Montagu Hyams, entrepreneur and founder of Derwent Information, is to be honoured as the first ever recipient of the International Patent Information (IPI) Award.

The ceremony will be held in London in conjunction with the Derwent European Conference on September 25 2000. The presentation of a plaque and an honorarium of $2500 to Mr. Hyams will be made by the Chairman of the International Selection Board, Dr. Ian Sinclair (Head of Information Resources at Pfizer, UK) and Mr. Ford Khorsandian, President of Technology & Patent Research International, Inc.

Mr. Hyams was born in 1918 and, after qualifying as a chemist, served for a few years as a patent agent’s assistant. In 1951 he left to start up on his own, publishing British Patents Report from his house in London called Derwent. The first real breakthrough was in 1955 with Belgian Patents Report. Following a move to larger premises, a number of patent documentation services were then started, culminating in the Derwent flagship ‘World Patents Index’, established in 1974 as a fully indexed online database. This is today the world’s largest value-added patent resource. Mr. Hyams eventually sold Derwent to Thomson, but remains its Life President. Since 1985 he has been producing new publications from the ASLIB offices in London, including ‘Index to Theses’, the UK equivalent to ‘Dissertation Abstracts’. He is a past recipient of the CAS Herman Skolnik Award and of the NFAIS Miles Conrad Award.

The IPI Award is aimed at recognising individual contributions to the advancement of patent information, the patent information profession, and to the patent world in general.

The award is sponsored by Technology & Patent Research (TPR) International Inc., and is directed by a Board of eminent patent information professionals from Europe, the US and Japan.

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ExemplarChem Chemsoc is hosting an Internet-based exhibition of exemplary project work in chemistry in order to give a platform for the best work carried out by undergraduates. Submissions are invited from UK chemistry departments, and prizes will be awarded for the best submissions. The CSA will sponsor one of the prizes. Submissions may be based on projects covering any topics in chemistry and are not limited to computational chemistry. Any material must be original or from an acknowledged source.

In addition, subject to sufficient sponsorship being forthcoming, an all-day meeting for prizewinners will be held in September at the Scientific Societies’ Lecture Theatre in London, with presentations by the prizewinners, talks on topics such as science communication and E-commerce/E-education, rounded off with a reception. If this meeting is possible, invitations will be sent to students, local co-ordinators, Chemistry Webmasters, government departments, science correspondents, science magazines (e.g. New Scientist), the BBC and Research Councils.

ExemplarChem is actively seeking sponsors to support the planned prizewinners’ meeting in September. If you work for a company that may be interested in backing ExemplarChem please contact Sean McWhinnie, tel +44(0) 20 7440 3309, Email

The competition is open to undergraduates, and each department/institution entering submissions should have a local co-ordinator who is a member of the academic staff. All submissions must be entered through the co-ordinator, who will organise the submission of all projects from the institution/department and will endeavour to submit all projects together. Potential submissions should be assessed locally to be of the highest possible quality (first class and exemplary). There is a limit of 5 submissions per department.

ExemplarChem is being organised by a working group of University webmasters and the RSC. The exhibition will be hosted on chemsoc, the chemistry societies’ network, and submissions should be mounted on chemsoc during the first two weeks of July. More information can be found on the ExemplarChem web site at

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Lucille M. Wert Scholarship This year’s Lucille M. Wert Scholarship was awarded to Ms. Susanne M. Hantos. Ms. Hantos has an Honours B.Sc. in Chemistry from the University of Guelph, a M.Sc. in Organic Chemistry from the University of Ottawa, and is currently enrolled in the MLIS program at the University of Western Ontario.

She has most recently been working as a Science Librarian at the Environment Can NY.

Joanne Witiak

CINF Awards Committee, Chair

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CSA Trust bursary The CSA has donated £500 to the Trust to be used for a bursary for ChemInt2000. The bursary has been awarded to Michael Wright from Imperial College, London, to present a poster on his work on the development and extension of chemical mark-up language (CML).

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ACD Scientific Scholar of the Year Award Advanced Chemistry Development are offering the following prizes to all scientific students in this year’s Scientific Scholar competition:

  • First prize – $1000, multiple ACD goodies, a ChemSketch licence for their academic institution and free access to all predictions at the I-Lab.
    Total value $7500.
  • Second prize – $500, multiple ACD goodies and a ChemSketch licence for their academic institution.
    Total value $3000.
  • Third Prize – $250 and multiple ACD goodies.

ACD are willing to receive submissions until January 31 2001. Entries should be sent to and marked as ‘ACD/Scholar of the Year Award.’


  1. The competition is open to any student from the fields of chemistry or biochemistry or a related area. The student can be full or part-time at a recognised undergraduate institution for at least the fall term of Year 2000.
  2. The report must concern a particular research study or lab work with which the student has been involved in 2000 (or early 2001). This can include synthesis, spectroscopy, analytical measurements, theoretical or method development.
  3. Contest entry consists of a short report (maximum 5 pages; Letter-sized [8.5 × 11 inch] pages). Structures, font size, margins, etc. are not stipulated but bear in mind that the contest entries will be printed, copied and faxed to judges so must remain LEGIBLE and ATTRACTIVE to the reader.
  4. The report must bear the student’s name, the names of research supervisors and collaborators and the associated academic or research institutions or companies involved, in a fashion similar to that used for a scientific publication.
  5. The report should be submitted to us in Word RTF format or HTML format or MS Word 6.0 (Windows 95) format or as a ChemSketch (SK2) document. Alternatively, 4 copies on paper may be sent to ACD (Toronto address) so that they will ARRIVE before the contest deadline.
  6. The report should include all structure drawings and lab sketches in the document. The one caveat of the competition is that all structures should have been drawn with ACD/ChemSketch, either the Free version available from or the commercial version.
  7. Any contestant may enter a maximum of three (3) times in any given year. Each entry must be accompanied by the name of the contestant, name of the academic institution, name of program of study, contestant’s e-mail address and street address and telephone number.
  8. This contest is not open to ACD employees or former employees, or members of their immediate families. It is also not open to employees or family members of commercial distributors of ACD software.
  9. This contest is open to winners and runners-up of previous ACD Scholar’s Awards, or other ACD contests.
  10. All entries become the property of ACD. No printed material or figures will be returned.
  11. Contest deadline: January 31, 2001. Winners will be notified and the results of the competition will be announced two months after that.

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TRAINING QUESTIONNAIRE The Chemical Structure Association would like to know your views on the requirements for training in chemical information subjects. We hope you will be able to take a few minutes to fill in this training questionnaire (before 31st August 2000).

Please fill in the Word form by clicking here for Word97 or here for Word6, and send it to the given address.

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ADMINISTRATION CSA AGM and Dinner The CSA AGM will be held at 4.00 pm on 4th December at The Linnaen Society, Burlington House, Piccadilly, London, followed by the Annual Dinner at 7.30 pm at The Cadogan, Sloane Street, London. If you missed out last year, don’t miss it again – put the date in your diary now!

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RSC Nomenclature and Standards Committee seeks a CSA representative Following closer links between the RSC and IUPAC, a new committee has been set up, the RSC Nomenclature and Standards Committee. This Committee will be responsible for ensuring adequate UK input to proposals concerned with chemical nomenclature and terminology, units and symbols, with particular reference to those originating within IUPAC. Business will normally be carried out by correspondence, but there will be an annual meeting. Although most of the business will be concerned with conventional nomenclature, terminology and symbolism, there is increasing interest in computer-related activities. (See the IUPAC Chemical Identifier Project)

There is a vacancy for a CSA representative to serve on the Committee, and if you would be interested, please contact Janet Ash on The first meeting will be held on 30th October 2000.

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MEETINGS ChemInt 2000 Georgetown University, Washington DC, 23rd – 26th September

ChemInt2000 will be held Georgetown University in Washington, DC, 23rd – 26th September. Like ChemInt’98 and ChemInt’99, ChemInt2000 will look into the current and future technologies, developments, and applications for chemistry using the internet. The Internet has become a major avenue for communication among scientists. ChemInt2000 will again 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. ChemInt2000 will include a tutorial on mark up languages, an important and growing area of interest and use for chemists. Chemists who use the Internet on a regular basis, web masters and web developers for chemistry sites, and web publishers will benefit greatly from this conference. In addition working chemists who want to learn from leaders in this high growth and high visibility area what the current and future value of the Internet will also find the conference of great value.

The conference has been designed for maximum interaction among the participants. As a result of feedback and comments from attendees at previous two ChemInt meetings a number of changes have been made to the meeting. The poster session will be expanded both in number and in the size of the poster/exhibit room. The conference organizers plan to have more workshops and hands on tutorials.

CSA is one of the Technical Sponsors of this meeting.

The provisional programme is as follows, and the latest details can be found on the web site at

Saturday 23rd Sept

Workshops –
ACD Labs Workshop by Val Kulkov: Title – TBA
MDL Workshop by Jean Holt: Title – TBA
SciVision Workshop by TBA, Title: Polymer IS QSARIS for the Web
Others – TBA

Sponsor and Exhibitor Presentations

Sunday 24th Sept

Exhibits Open

9:00 am Opening Remarks, Steven Bachrach, Trinity University

Session 1: Best Practices in Education
Chairperson: Damon Ridley, University of Sydney,
a.m. Lectures including Rene DePlanque, FIZ – Berlin: A Network for Chemistry Education

p.m. Poster Session
Session 2: Markup Language Tutorial
Lecturers: Henry Rzepa, Imperial College, London, Peter Murray-Rust, Nottingham University, Miloslav Nic, IDOOX

Monday 25th Sept

Exhibits open

Session 3: Best Practices in Collaboratories, Intranets, and Internets
Chairperson: Joe Cerro, Bayer
Lectures, including:
Jim Myers, Pacific Northwest Labs, “The Environmental Molecular Sciences Collaboratory: A National Scientific User Facility That Fits on Your Desk!”

Glen Hopkinson, Synopsys, “Oracle Data Cartridges and the Web: What’s in it for Chemists?”

Panel Session on Intranets and Internets

Session 4: Best Practices in Databases and E-Publishing
Lectures, including:
Wolf-Dietrich Ihlenfeldt, University of Erlangen-Nurenberg
Jim Ostell, NIH/NLM/NCBI, PubMedCentral
Engelbert Zass, ETH, “From Handbooks to Databases to the WWW. Challenges and Chances for Special Libraries”

Tuesday 26th Sept

Session 5: Best Practices in E-Commerce
Panel Session on E-Commerce
Chairman: Wendy Warr, Wendy Warr & Associates
There will be 6-8 members of the panel from various e-commerce companies, who will each speak for 10-15 minutes, followed by a question and answer session.

Contributed talks

12:10 pm – 12:25 pm : Closing Remarks, Henry Rzepa, Imperial College, London

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Joint CSA/RSC-CIG Chemical Information Group meeting October 4th 2000, Burlington House, London

Balancing the Budget: Cost Effectiveness of Provision of Chemical Information

The autumn 2000 joint meeting of the CIG and CSA will be held on October 4th on the important topic of cost-effective provision of chemical information. The continuing pressures on information budgets, combined with inflating costs from ever larger databases and the transition to electronic delivery, means users face a constant balancing act to make best use of their available budgets. These vital issues will be aired during this meeting.

Speakers from the commercial and academic user communities, information suppliers and a variety of intermediaries will present different, and possibly contrasting, views. The programme includes speakers from Roche, Chemweb, Chapman and Hall, Blackwells/Swets, the Daresbury Chemical Information Service and others.

The cost of attending the meeting is just £25 to members of either organisation, or £35 to non-members. Coffee, buffet lunch and tea is included.

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

Janet Ash, The Roundel, Frittenden, Cranbrook, Kent, TN17 2EP, UK

Phone/fax: 01580 852270; e-mail:

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International Chemical Information Conference and Exhibition, Annecy 23-25th October 2000.

The International Chemical Information Conference and Exhibition series began in Montreux in 1989 and quickly established a reputation in the information community as being the specialist international meeting in this field. The past conferences each attracted around 200 attendees from over eighteen different countries.

The 2000 International Chemical Information Conference and Exhibition will last for two and a half days, with a welcome dinner on the evening before the conference, and will be held in the attractive city of Annecy in France, just over the border from Geneva in Switzerland.

The programme is given here, but see for full details.

Sunday 22nd October:

Welcome cocktail and buffet dinner sponsored by CAS

Monday 23rd October

Opening Keynote: Eugenie Prime, Hewlett-Packard, California, USA
There is a Tide …

Session One: The Old and the New: Coexistence?

Christine McCue and Bernward Jenschke, CAS, Ohio, USA and STN International, Karlsruhe, Germany
Measuring the Role and Perception of Service in Online Information

Robert Kimberley, Biosis, Pennsylvania, USA
Mergers and Acquisitions in the Information Industry. Consolidation in the Business of Information: Where is it Leading?

New Product Information Presentations from ISI, CAS, Synopsys and Questel-Orbit

Chemical Structure Association, Presentation of the 2000 Awards

Session Two: Integrating Disciplines

Wendy Warr, Wendy Warr & Associates, UK
An Overview of E-Commerce Developments in Chemistry

Herman Rijks,, Arnhem, The Netherlands
e-marketplaces in the Chemical Domain: Which Models fit Where?

Sheila Ash and Simon Coles, Oxford Molecular, Oxford, UK
Integrating Electronic Notebook Systems with Traditional Databases

New Product Information Presentations from IDBS, Springer-Verlag and STN International

Gabriele Kirch-Verfuß, Degussa-Hüls, Marl, Germany
Knowledge Management at Degussa-Hüls. From Vision to Practice

Conference Cocktail sponsored by MDL Information Systems/ ScienceDirect/ ChemWeb

Tuesday 24 October

Session Three: The Changing Patent Environment

Arnold van Putten, EPO, Rijswijk, The Netherlands
epoline, the e-business initiative of the EPO

Nancy Lambert, Chevron Research & Technology Co, California, USA
The Integration of Online and Internet Patent Search and Display Resources

Annemie Nuyts, EPO, Rijswijk, The Netherlands
[Epoque Java Viewer]

New Product Information Presentations from BizInt Solutions, Micropatent and INPI

Session Four: The Changing Publishing and Regulatory Environment

David Mirchin, SilverPlatter Information, Massachusetts, USA
Traditional Intellectual Property Rules and the New Global Internet Environment. Are They Compatible?

Steven Harnad, University of Southampton, UK
Advancing Scientific Research through Open Archiving. Freeing the Scholarly and Scientific Research Literature Online through Public Self-Archiving

Fred M Heath, Texas A&M University, USA
SPARC: Changing the Course of Scholarly Communication

New Product Information Presentations from LabControl, Swets-Europériodiques, Chemical Concepts, Bio-Rad Laboratories and SPECS and BioSPECS

Session Five: The Changing Software Environment. A User View

Dominik Scherler, Henkel, Düsseldorf, Germany
Individual Patent Profiles: Electronic Selection and Distribution

Jim Wessely, DuPont, Delaware, USA
The Application of Information Discovery in Intranet Portals

Jeanette Eldridge, AstraZeneca R&D, Loughborough, UK
Enhancing the Presentation of Competitor and Patent Information using Smart Charts

Wednesday 25 October

Session Six: Search and Data

Elizabeth Liddy, Syracuse University, New York, USA
Searching and Search Engines: When is current research going to lead to major progress?

Olivier Gien, Sanofi-Synthélabo, Sisteron, France
Reaction Databases: An Evaluation and Comparison of Data Sources Available

J.J.J. Hehenkamp, R.C. de Laet, F.J. Parleviet, H.J. Verheij and R.L. Wife, SPECS, Rijswijk, The Netherlands
Navigating the Real and Virtual Chemical Worlds

Philippe Jauffret, Hughes Vogel, Stéphane Schildknecht and Gérard Kaufmann, Université Louis Pasteur, Strasbourg, France
Learning Synthetic Knowledge from Reaction Databases: Dealing with Experimental Conditions

Michael Edelman,, Massachusetts, USA
[Title to be announced. Technology Transfer domain]

End of programme at approximately 13.00

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Second Joint Sheffield Conference on Chemoinformatics 9-11 April 2001

Call For Papers

The Chemical Structure Association and the Molecular Graphics and Modelling Society announce their Second Joint Sheffield Conference on Chemoinformatics: Computational Tools for Lead Discovery. The conference will be held in Stephenson Hall, University of Sheffield, UK from 9th to 11th April 2001. Offers of papers are welcomed in all aspects of lead discovery. Possible topics include (but are not limited to):

  • 3D databases, including docking and pharmacophore analysis;
  • assay QC and its influence on data mining;
  • chemical data mining;
  • descriptor validation;
  • design of leadlike combinatorial libraries;
  • design of screening collections;
  • e-business to facilitate lead discovery;
  • novel software and hardware systems for lead discovery;
  • selective compound acquisition from in house and commercial suppliers;
  • similarity and clustering methods;
  • structure-activity methods for lead identification and early optimisation;
  • structure-based design for lead identification and early optimisation;
  • virtual screening;
  • case histories incorporating any of the above.

Authors interested in submitting a paper for consideration should send a title and brief abstract to Val Gillet by 15th September 2000. Further details of the conference and registration information will follow later in the year and will be posted at

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20-24 August: American Chemical Society Fall meeting, Washington, D.C., USA. Contact American Chemical Society Meetings Department, 1155 Sixteenth Street, N.W., Washington, D.C. 20036, USA. Tel:+ 1-(202)-872-4396; fax: + 1-(202)-872-6128; email:; internet:

27 August-1 September: 13th European Symposium on Quantitative Structure Activity Relationships, Heinrich-Heine-University Düsseldorf, Germany. Contact: H.-D. Hoeltje, Institut für Pharmazeutische Chemie, Heinrich-Heine-Universität Düsseldorf, D-40225 Düsseldorf, Germany. Tel: +49-211-811-3835; fax: +49-211-811-3847;



16-20 September: EUCHEM conference on BCDC- Bioinformatics, Cheminformatics, Datamining, MQSAR and Chemometrics, Stockholm, Sweden. Contact Maria Wijk, Swedish National Committee for Chemistry, Wallingatan 24, 3tr, SE-111 24 Stockholm, Sweden .

Tel: +46-8-411-52-60; fax: +46-8-10-66-8; email:; internet:

19-20 September: Daylight European User Meeting: EuroMUG’00, The Garden House Moat House Hotel, Cambridge, UK. Contact: John Bradshaw, Daylight Chemical Information Systems Inc., Sheraton House, Castle Park, Cambridge, CB3 0AX, UK. Tel: +44-(0)1223-370099; fax: +44-(0)1223-370040; email:; internet:

23-26 September: ChemInt 2000, Georgetown University, Washington, DC, USA. Contact: Darrin Scherago, Scherago International Inc., 11 Penn Plaza, Suite 1003, New York, NY 10001, USA. Tel.:+1-212-643-1750 extn 20; fax: +1-212-643-1758; email:; internet:


4 October: Balancing the Budget: Cost Effectiveness of Provision of Chemical Information. RSC Chemical Information Group/Chemical Structure Association Joint meeting, Burlington House, London.

22-25 October: International Chemical Information Conference and Exhibition, Annecy, France. Contact: Infonortics Ltd., 15 Market Place, Tetbury, Glos GL8 8DD, UK. Tel. +44-(0)1666-505772; fax: +44-(0)1666-505774; email:


1-3 November: Synopsys US Users’ Group Meeting, Marriott Hotel, Princeton, NJ, USA. Tel: +1-(609)-452-7900; fax: +1-(609)-452-0927.

13-15 November: MDL European Users’ Group Meeting, Melia Gran Sitges, Barcelona, Spain. Contact: Isabelle van den Berg, MDL Information Systems AG, Gewerbestrasse 12, CH-4123 Allschwil 2, Switzerland. Tel: +41-61-486-88-88; fax: +41-61-486-88-89; email:


5-7 December: Online Information 2000, Olympia, London, UK. Contact: Jennifer Palmer, Learned Information Europe Ltd., Woodside, Hinksey Hill, Oxford OX1 5BE, UK. Tel. +44-(0)1865-388000; fax +44-(0)1865-736697; email:; internet:



1-6 April: 221th American Chemical Society (ACS) National Meeting, San Diego CA, USA. Contact details at


1-6 July: IUPAC 38th Congress/World Chemistry Congress 2001, Brisbane, Australia. Contact Congress Secretariat, IUPAC Congress, PO Box 177, Red Hill Q 4054, Australia. Tel: +61-7-3368-2644; fax: +61-7- 3369-3731;


26-31 August: 222th American Chemical Society (ACS) National Meeting, Chicago Il, USA. Contact details at

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COMPANY AND PRODUCT NEWS Cambridge Structural Database The Spring 2000 release of the Cambridge Structural Database (CSD), the world’s repository for small molecule organic and metal-organic crystal structures, contains 215,000 entries. This release, however, is special, as it marks the first appearance of the new interface to the CSD, ConQuest.

ConQuest is much more user friendly than the older QUEST program (which is still being distributed), and is supported on Unix, Linux, and Windows platforms. Searches may easily be set up based on any of the information contained within the database, including the bibliographic references, chemical formulae and substructures, and molecular and intermolecular geometry. The dialogue-box driven interface, ease of substructure sketching and viewing of results, together with support on Windows, make ConQuest a great step forward in the accessibility of the CSD, a vital resource to chemists and modellers in academia and industry alike. For further information, contact:


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NCI database The National Cancer Institute database of over 200,000 molecules, with anti-HIV and anti-cancer assay data is now available free of charge at This is the latest update of the NCI database, and CambrideSoft scientists generated 2-D structures for many of the molecules. The database is searchable by chemical name, structure, and substructure. Screening assay data is displayed automatically with results.

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New Combinatorial Chemistry Consortium,,, and have merged into the consortium devoted to combinatorial chemistry to centralise the vast array of information relating to this rapidly growing field. The consortium provides extensive information such as industry news and reviews, full details of upcoming symposia, and direct links to the organisers’ web sites. Importantly, all the information is updated in real time.

Published information includes the Molecular Diversity journal, listing of patents, and a regularly updated archive of related publications on library techniques and solid phase synthesis. A supplier index has been organised into sections to locate products and/or services of interest as easily and efficiently as possible. Also, links to other relevant sites, job listings and the ability to acquire specialist products on-line have been incorporated using the latest e-commerce technology. For more information contact

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ChemOffice Ultra 2000 Enhanced ChemOffice Ultra 2000 Enhanced includes ChemDraw Ultra 6.0, Chem3D Ultra 5.0, and ChemFinder Ultra 5.1 for a seamlessly integrated suite for the day to day needs of chemists, such as drawing reaction mechanisms for publication and visualising 3D molecular surfaces, orbitals and molecular properties. New features include Beilstein’s AutoNom, stereochemistry determination and multipage documentation in ChemDraw, CombiChem and ChemFinder for Excel. Of particular interest is the new CombiChem add on to this latest release. CombiChem uses ChemFinder for MS Excel to build and manage combinatorial libraries easily with embedded ChemDraw structures. More information is available at

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ISIS/Desktop 2.3 Version 2.3 of ISIS/Desktop contains many enhancements primarily focused on improved integration with MDL and third-party products. In addition, version 2.3 is compatible with Windows 2000, Macintosh OS 9 and Office 2000.

ISIS/Desktop consists of ISIS/Draw, ISIS/Base, and ISIS/Application Developer Kit. ISIS customers automatically received the ISIS/Desktop upgrade. Stand-alone customers (ISIS/Draw and ISIS/Base users who do not use ISIS/Host) can download an order form from to upgrade.

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AutoNom The web version of AutoNom (AUTOmatic NOMenclature) is FREE to ChemWeb members.

Chemists engaged in organic synthesis spend a significant amount of their time assigning systematic names to compounds. The IUPAC rules for assigning systematic names to chemical structures are complex and sometimes lead to ambiguous names. These difficulties can be overcome by using an algorithm which generates the systematic name automatically.

The algorithm in the web version of AutoNom names structures as would a nomenclature specialist. First AutoNom identifies the parent fragment of a structure by applying the appropriate IUPAC nomenclature principles, then orders the other structure fragments according to the predefined nomenclature hierarchy. Next, all recognised fragments of the input structure (ring systems, chains, functional groups) are related to their corresponding name fragments and finally assembled to form a complete, IUPAC-compatible name.The web version of AutoNom requires the use of the latest versions of the ISIS/Draw® structure editor and the Chime 2.0.3 plugin, both available for free download, from MDL.[]

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PERSONALIA Stephen Pickett is now at Roche Discovery Welwyn.

Charles Joe Eyermann is working for AstraZeneca in Boston.

Jeff Blaney has moved from Metaphorics to CombiChem.

Allen Richon is the new CEO of Columbus Molecular Software.

Please welcome the following new members:

Alissa Ressel is our newest US member. Alissa is a student at the University of Massachusetts Amherst, due to get her BA in January 2001.

Brian Guthrie works for Kellog Co in the US, and joined the CSA at the end of 1999.

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