Horst Bögel
The Fourth International Conference on Chemical Structures took place this summer in the Leeuwenhorst Conference Center, Noordwijkerhout, in the Netherlands. The programme consisted of lectures, papers, a big poster session, and exhibitions by software and database providers.
The variety of mainly European conference participants from universities and industrial research groups offered a good coverage of the current trends in the field and there were plenty of opportunities for stimulating discussions on existing problems and available solutions.
The main topics in the scientific programme were molecular diversity, combinatorial chemistry, database structure searching and virtual reality. There has been much progress in the field of computer applications and chemical structures in the last three years, as, for example,with the explosion of communication in the World Wide Web. A conference such as this brings the current activities of research groups together, and is hence very valuable. It was a great opportunity for me to present some of our recent work in computational chemistry, and to exchange ideas and opinions with other scientists. I thank the Chemical Structure Association Trust for supporting my participation in this congress.
Jon Baber
As my first conference I found the Fourth International Conference on Chemical Structures very productive. It was organised very professionally, with ample time for informal discussions, viewing of posters and visiting the exhibition, although the talks themselves did seem to be a little rushed, with a number of speakers being cut short and very little time for questions. This was not a problem, however, as there was plenty of time available to discuss the talks, and many other things, with the people presenting them either over meals or in the evenings. Having the product reviews as a separate session was an excellent idea, as it meant that it was far easier to go to the talks on products in which I had an interest, and had not seen before, whilst avoiding those less relevant to me.
The general, introductory talks at the beginning of each session set the tone for the rest of the session without requiring too much mental exercise. I would have preferred, however, all of these talks to have been at the same time, rather than being earlier on one day than for the rest of the week, as I missed the Introductory Remarks on Molecular Modelling and Managing Three-Dimensional Structures, due to arriving at 9:00 am.
Being interested in combinatorial chemistry I found the sessions on Diversity Analysis and Combinatorial Chemistry very worthwhile, although Diversity did seem to be the main topic in both sessions leading to an additional discussion on the relative usefulness of two and three dimensional descriptors. The General Papers were less useful and did not really manage to catch my interest.
The session on Molecular Modelling and Managing Three-Dimensional Structures was probably my personal favourite, with some excellent speakers and informative talks. Many of the talks concentrated on three dimensional similarity measurement and matching techniques, although there were also ones on rational drug design, an area that seems to be reducing in importance, or at least receiving less attention, due to the current interest in combinatorial chemistry. Especially interesting to me were the discussion on the balancing of substructure size and exactness of match when determining maximum common three-dimensional substructures, part of Markus Wagener's talk, and the introduction to Minireceptors given by Johanna Jansen.
The Chemical Synthesis session was the most varied with general talks, concentrating (perhaps a little too much) on synthetic chemistry and more computational based lectures. Particularly useful was the comparison of the Beilstein CrossFire Plus Reactions database with a number of other reactions databases presented by Engelbert Zass who drew the line between relatively small databases containing examples of each type of reaction and much larger databases containing a huge number of specific reactions.
The poster session was extensive and varied, with posters on almost every aspect covered by the conference, although less of an overlap with the buffet would have been useful to those of us presenting posters. Particularly interesting were the posters from the University of Sheffield which linked in well with a couple of the talks and the poster on the SYBIL Line Notation from Tripos, Inc.
The excursion to Amsterdam was very enjoyable, although the excellent weather meant that few people actually visited one of the many Museums and Galleries. The boat tour was a very pleasant way to get to the conference dinner in the luxurious surroundings of the Grand Hotel. The atmosphere at the reception and dinner was very relaxed and friendly and the event was a very successful culmination of the social aspects of the conference. The only problems with the Dinner were the fact that it seemed to be very rushed, with far too little time for desert and coffee and none to talk after the meal, and the fact that reasonably smart clothing was expected when all of the conference literature had stated that informal dress was suitable for the entire conference, leading to only informal clothing being brought.
In all I found the conference both interesting, enjoyable and definitely thought-provoking, with a wide range of computational topics on the leading edge of chemical research. The turnout was excellent with a large number of pharmaceutical companies and research groups from all over the world represented, allowing many interesting discussions and a number of useful contacts to be made. If given the opportunity I would definitely attend the Fifth Conference and would like to thank the Chemical Structures Association Trust for enabling me to attend this year.
Serge Tratch
The Fourth International Conference on Chemical Structures was blessed with beautiful June weather. The Organising Committee headed by Professor Guenter Grethe had arranged an exciting meeting in terms of the scientific programme, and informal communications. The sponsorship by the Chemical Structure Association, the Chemistry-Information-Computer Division of German Chemists, the Division of Chemical Information of the American Chemical Society, the New Swiss Chemical Society, the Royal Netherlands Chemical Society, and the Royal Society of Chem-istry, Chemical Information Group
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.