Issue 44

Newsletter

Issue 44

Final Issue 1996

CSA Prepares for a new Lease of Life!

At the CSA EGM in Noordwijkerhout on June 4th, the membership voted by an overwhelming majority in favour of the CSA continuing. A new Executive Committee was elected, which is distributed between the UK, USA and the Netherlands, and the constitution was amended to allow us to hold ‘electronic meetings’. We held our first meeting on June 28th (in person this time!), and established a number of aims for the coming year:

 

  • To extend the coverage of the Newsletter, particularly to include contributions from other societies and countries other than the UK. We will look into putting selected parts of the Newsletter on the Web and use the Newsletter as a means of promoting the CSA.

 

  • To establish closer links with other organisations, such as the MGMS, RSC CIG and CINF.

 

  • To extend the membership in Europe and elsewhere.

 

  • To pursue the need for a Chemistry on the Internet workshop. 
  • To look into setting up a CSA prize for new software/databases.

If you pay your 1996 subscription now, the single payment will ensure membership through to the end of 1997. If you are not already a member, details of how you can join the Association are given on page 11 of this Newsletter.

This is your last chance to make a success of the CSA. If you want it to survive….please contribute to the Newsletter, send your views to the Chair and get involved!

Please note: Gez Cross tel+44-(0)171-344-2800 maintains a current membership list with full addresses and telephone numbers of all CSA members. If you change your address or telephone number please let him know. If you need the current telephone number of any CSA member, then Gez can help you.

Personalia

David E. Clark is now Research Scientist in the department of ‘Discovery Chemistry – Lead Generation (CADD)’ at Rhone-Poulenc Rorer Ltd.

David Spender has moved to Chemical Design Ltd.

Congratulations to Tony and Caroline Marchington on the birth of David Anthony Frank, who weighed in on May 28 1996 at 8lb 8oz (3856g). Tony is CEO of Oxford Molecular Group.

Steve Muskal left MDL and joined Affymax after Chris Marshall returned to Glaxo Wellcome in the UK, following his secondment to Affymax.

Sharon Cooper has left Butterworth-Heinemann (where she was responsible for ‘Bretherick’) and has joined Oxford University Press.

Ian Hutton has resigned as Managing Editor of Pharmaprojects and is setting up as a freelance with a range of consulting services from print and electronic publishing projects to bespoke report writing. He can be contacted at 27 Hillbrow, Richmond Hill, Surrey TW10 6BH, UK, tel. +44-(0)181-940-9138, email Ian_Hutton@msn.org.

Kassy Hicks has left Derwent and joined a medical information company.

Bonnie Lawlor has been Senior VP and General Manager of UMI’s Academic and Public Division since March 4.

Phil McHale has been offered a job by MDL back in San Leandro. Phil will be joining the Database Business Unit, reporting to Esther Allen, working on the ACD product line.

Keith and Cathy Davies were married on 31 August 1996. Keith is CEO of Chemical Design Ltd.

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


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ÿistry gave the first presentation on the opportunities and risks which publishers face as they embark on transferring from paper communication of scientific journals to electronic journals. The RSC being a learned society as well as a publishing house has additional responsibilities to its membership and society as a whole to represent chemistry. Through its web site (http://chemistry.rsc.org/rsc), it presents details of its activities, the Burlington House Library, RSC publications and jobs that appear in Chemistry in Britain. The difficulties facing publishers include keeping apace with their authors, the readership, archiving, and embracing new technology while maintaining revenues.

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.


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ÿthe 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.

Chemical Structure Association Trust awards Bursaries for Conference

The Chemical Structure Association Trust awarded a number of bursaries for the 4th International Conference on Chemical Structures held at Noordwijkerhout in The Netherlands from 2nd – 6th June 1996. All of the bursaries covered conference and accommodation fees, but not travel.

Two open bursaries, resulting from a generous donation to the Trust by the ZENECA Group, were awarded to:

Dr. Horst Bögel, Institute of Physical Chemistry, University of Halle, Merseburg, Germany

Dr. Serge Tratch, Chemical Department of the Moscow State University, Moscow, Russia

Student bursaries were awarded to:

Jon Baber, School of Chemistry, University of Leeds, UK

Kevin Jernigan, Department of Chemistry, Moscow State University, Moscow, Russia

Mr. M. Karthikeyan, Division of Organic Synthesis, National Chemical Laboratory, Pune, India

The award recipients all made presentations of their work at the conference in the poster sessions and reports from the award winners are included in this Newsletter. The posters presented were:

Jon Baber: ‘CAESA: Computer-Assisted Estimation of Synthetic Accessibility’.

Horst Bögel: ‘Visualization of regional properties of hard- and softness in molecules’.

Also presented a product review on ‘StrukEd – the Structural Chemistry Interface’.

Kevin Jernigan: ‘Graph-theoretical design and experimental search for novel degenerated rearrangements for quinoline’.

M.Karthikeyan: ‘Interactive Chemical Information System, ICIS’.

Serge Tratch: ‘Hierarchical classification system scheme for chemical reactions’, and ‘Systematical search for new types of chemical interconversions: combinatorial models, generation algorithms and enumeration techniques’.

….and applications are invited for the 1997 Award

Applications are invited for the 1997 Chemical Structure Association Trust Award. The Trust is offering an Award of two thousand pounds sterling for the best application from students or research workers seeking funds for education or research in chemical information.

The funds may be used for travel to conferences, visits to research groups in other countries, or for the purchase of hardware or software to further research projects. The Award will be presented to the successful applicant at the International Online Meeting in London on 3rd December 1996.

Noordwijkerhout Conference Reports…..

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.

What is the MGMS?

The MGMS is the only international society which is dedicated solely to the interests of molecular modelling and all related aspects of computational chemistry. The Society, established in 1981, is a registered charity and non-profit making organisation, with a membership of around 500. Members come from a wide variety of disciplines and geographical spread, including most of the European countries, North America, Japan and Australia.

The Society organises an annual meeting, which currently rotates between continental Europe, the UK and the USA. There are chapters of the MGMS in the USA and in Germany. In conjunction with Elsevier, the Society publishes the Journal of Molecular Graphics and a newsletter, CDA News, each of which appear six times a year in alternate months.

A conference on ‘Molecular Modelling of Chemicals and Materials’ was held at the University of Amsterdam, the Netherlands, 9th-10th September 1996.

Membership currently costs £20 a year (£10 for students), or £40 (£20) to include one of the journals, or £55 (£30) to include both journals.


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ÿ 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.

Chemistry Webmasters II – Perspectives on Chemistry and the WWW

David Walsh reports on a conference held at the Department of Chemistry, Cambridge University, June 1996

I would like to get my major reservation out of the way first – I do not like the term ‘Webmaster’. I dislike the term ‘webmeister’ more, unless the web site in question is of German origin. I know of no qualification or award which confers the honour of master of the World Wide Web. There are, of course, web site administrators who must master the technology, organise their data, and if that were not enough, make it interesting as well. At this meeting there were certainly people who were mastering the Web and looking forward to increasing the power of the technology to present chemistry within their organisations and also to the rest of the Internet community . This meeting would also have appealed to users of the WWW who seek information on chemistry. They would have learnt a lot and, perhaps, attained a level of web mastery in a short period of time.

The meeting attracted 60 accredited Webmasters, Webstars or mere Websters and was the second meeting organised by the CLIC consortium, the ChemWeb discussion group and the efforts of the Royal Society of Chemistry and Cambridge University. As befits the multimedia nature of the Internet, the presentations ranged from formal talks, hand-on sessions and guided presentation, which enabled the message to be put across in a variety of ways for experts and novices alike. Much of the material discussed during the day, and links to a vast range of Internet chemistry and html software, is available at the CLIC web site (http://www.ch.ic.ac.uk/clic/) or the CLIC hyper-G server (http://chemcomm.clic.ac.uk/). These should find their way onto the bookmark lists of anyone interested in chemistry.

Mike Hannant from the Royal Society of Chemistry gave the first presentation on the opportunities and risks which publishers face as they embark on transferring from paper communication of scientific journals to electronic journals. The RSC being a learned society as well as a publishing house has additional responsibilities to its membership and society as a whole to represent chemistry. Through its web site (http://chemistry.rsc.org/rsc), it presents details of its activities, the Burlington House Library, RSC publications and jobs that appear in Chemistry in Britain. The difficulties facing publishers include keeping apace with their authors, the readership, archiving, and embracing new technology while maintaining revenues.

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.


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ÿthe 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.