Introducing the 1996 Executive Committee

Very well known to many CSA members is Janet Ash, the new Chairman. A member of the CSA and the former CNA(UK) since 1970, Janet has previously held office as Secretary and as Vice Chairman. She has been involved in organising many of the CSA conferences, including the 1996 Chemical Structures conference in Noordwijkerhout. She is Trustee and Secretary of the Chemical Structure Association Trust.

After graduating in chemistry at the University of Bristol, Janet took the MSc course at the University of Sheffield and went on to become the first research student there. She has worked for the past 25 years as a freelance consultant specialising in writing end-user documentation, and in all aspects of editing and publication. She is currently based in Amsterdam, and has found herself very dependent on e-mail and the Internet for communication.

Another familiar name is that of Peter Nichols, who becomes Vice Chairman. He held the office of CSA chairman from 1984 to 1988, and again from 1989 to 1993. A research chemist by training, Peter worked for ICI Plastics Division, studied for a BSc in Chemistry and Mathematics from the University of London, and transferred from research to the slightly safer area of ICI Plastics' Technical Information and Intelligence Department

He went on to become a founder member of the CNA(UK) in 1969. He moved from ICI to Alginate Industries Ltd to set up their Information Department, then worked at online host service INFOLINE Ltd, which later became Pergamon Infoline Ltd. In 1984 he joined the Institute for Scientific Information (ISI) to head their European Branch office in London, and in 1989 he joined Hampden Data Services Ltd, where he is now Managing Director.

CSA Executive Committee Members

Return to the newsletter index

Jonathan Goodman of Cambridge University offered the perspective of an administrator of a 'normal' web site, not providing the whizz-bang trickery of virtual reality but the 'normal' facilities of a web site such as a description of the organisation, its staff, their activities, research profiles courses and seminars, jobs available and Internet links. He stressed that, if nothing else, the web gave an opportunity for the departmental prospectus to be standardised, up to date and properly positioned in the hierarchy of the organisation. He gave some amusing insights into the growth and usage of the WWW (apparently the only dip in usage occurs during the Christmas holidays - evidently a time to grab bandwidth!). One feature of academic chemistry department web sites is that they point to other academic chemistry department web sites. Apparently there are 500 chemistry departments engaged in this signposting activity. While this may appear worthy, the repetition is surely wasteful and the next generation of web site developments must surely aim to increase the percentage of home produced content.

The lunch time break was dedicated to demonstrations (especially of Re-View software from Brunel which deserves a more in-depth review ) and personal exploration of the web.

A presentation of more sophisticated mechanisms for chemical structure handling and web site maintenance followed. Hyper-G allows a more practical solution to the problems of page management in web sites which change frequently and have hundreds of pages. Changes in a single page can cause the necessity to change hundreds of links which could be a time consuming and error prone activity. Hyper-G (to be renamed HyperWave) allows attributes to be stored alongside the page such as entry dates and keywords which are independent of UNIX hierarchies and can therefore be manipulated in a more flexible way. Editing can be achieved within the browser and attributes associated with VRML and graphics images. Unfortunately demonstrations of VRML and JAVA were impaired by the wrong version of Netscape browser being loaded on the Silicon Graphics work station.

The final talk by Henry Rzepa aimed to review the current status of chemical Web technology, highlighting current developments in chemical 3D and 4D presentation, Chemical Markup Language, VRML, electronic journals and conferences. Henry Rzepa also demonstrated the growth of chemistry on the Internet although it was not too easy to define what chemistry precisely meant. Certainly chemistry, physics, biology and computer science have fuzzy borders these days. Molecular formats editors are appearing from MDL, Tripos, Softshell and others but there are still problems associated with handling, searching, annotating and converting molecular structure formats. Software is being made available that improve the ability to present electronic conferences and new courseware is being generated which takes academic lectures out of the lecture theatre to greater audiences.

The meeting's format was very suitable for discussions of general Internet concepts and more in-depth considerations of technology, chemistry applications and quality issues. It was suffused with more philosophical perspectives on how the Internet is changing communication methods, what is to be communicated and how it affects the education of a new generation of chemists. It was interesting to view how the possibilities afforded by the Internet are being harnessed by enthusiastic chemistry lecturers and publishers for the benefit of equally enthusiastic chemists and students.

Return to the newsletter index

enabled the organisers to put on a splendid conference. The bursaries presented by these sponsors made it possible for many young scientists and students to participate in this Conference.

A variety of important topics were divided into five sessions (Diversity Analysis, Combinatorial Chemistry, General Papers, 3D Structure Handling, Reaction and Synthesis Planning). Most of the problems discussed and results demonstrated appeared extremely useful, not only to specialists, but also to those whose main interests are in other applications of mathematical modelling and computers to chemical problems. Additionally, the New Product Review Session and Exhibition allowed us to learn about many specific features of software, and to see the results on a computer screen.

I think that everyone on the conference excursion was impressed by Amsterdam. As I enjoyed sightseeing in the charming streets and waterways of Amsterdam, I understood why the capital of The Netherlands is often called the Venice of the North. For this experience, I thank the CSA Trust.

Kevin Jernigan

Although I am an undergraduate student at the University of Arizona, in Tucson, I have just completed a year long period of research at Moscow State University, before the conference. I worked at MSU in the group of E.V. Babaev, who does theoretical and synthetic work in the area of heterocyclic chemistry. My work with Babaev, which was the theme of my poster presentation at the conference, was a search for quasi-degenerate ring transformations of quinoline, using the topological tool of ring-bonds redistribution graphs.

The most valuable aspect of the conference was probably the opportunity to talk with other chemists about my work and theirs, both during the extended poster session, and at other times, informally, throughout the conference. Before the conference, I had never previously presented a poster, so this was an excellent opportunity to learn how to create a readable poster, and how to lure people over to look at it. I spent a good deal of time looking at other posters, and was particularly interested in those dealing with chemical topology, such as that of Daniel Cabrol-Bass, involving canonical naming. By talking to Dr. Christian Tonnelier, I also learned a number of the problems associated with creating an expert system for assessing the potential carcinogenicity of organic compounds. One particularly interesting aspect of this sort of expert system involves the presentation of evidence regarding compounds to the user. The chemist is forced to consider the psychological effect of word choice in order to present the information as precisely as possible.

Before attending the Chemical Structures Conference, I knew very little about the fields of Diversity Analysis and Combinatorial Chemistry. This was therefore an excellent opportunity to learn more. Overviews by John Barnard and Wendy Warr provided clear and informative introductions to the history and basic concerns of these disciplines, giving me a basis for understanding the oral and poster presentations that followed.

As to the oral presentations, I found the discussion of the relative merits of 2-D versus 3-D structural descriptors for dissimilarity analysis to be particularly interesting. I was glad to receive a copy of the Combinatorial Chemistry bibliography that Wendy Warr distributed.* It is my understanding that the fields of Diversity Analysis and Combinatorial Chemistry are very rarely included or introduced in the undergraduate curriculum of American and European Universities. I believe that this situation needs to be improved, considering their rapid growth and increasing importance.

In conclusion, I would like to thank the Chemical Structure Association Trust for its generous student bursary, which allowed me to attend. The conference certainly helped me by providing the opportunity to present my work in the form of poster. It also gave me a chance to see presentations of exciting work in the broad area of chemical structures, which may influence my choice of specialist discipline for graduate school and beyond.

Return to the newsletter index