Issue 45

Newsletter

Issue 45

Spring 1997

Happy New Year and Welcome to the new CSA Web site!

What have we achieved since the last Newsletter? The most significant progress has been with the setting up of this Web site, thanks to our US Executive Committee Member Rob Brown. This Newsletter and the last Newsletter in 1996 are freely available for anyone to look at, but in the future, the current Newsletter will be accessible only to CSA members, via password protection.

Please help us to promote the CSA by giving the URL

http://www.chem-structure.org

to any colleagues who may be interested in joining the Association.

For those of you in the UK who wish to learn more about the Internet, or who have colleagues who do not yet use Internet, the CSA is organizing a 2-day hands-on Internet Workshop at the University of Sheffield on 10th -11th April 1997. The first day will be a general introduction, and the second day will cover Chemistry and the World Wide Web. Further details of the Workshop and booking information can be found here.

The CSA Executive Committee held their first “Electronic Meeting” in September. This was not organised on the lines of an electronic conference or a video conference, but simply using e-mail and covering a period of two weeks. Between 6th and 20th September, e-mails were flying daily to and from Executive Committee members via a listserver, proving that your Committee is highly active and enthusiastic! The major advantage of an electronic committee meeting was that everyone took part (no apologies for absence, except for one member who was on vacation and came back to a deluge of messages). Contrary to a conventional meeting, many action items which arose during the course of the meeting were completed by the end of the meeting: we gathered material for the Newsletter, discussed putting it up on the Web; made contact with the MGMS, CINF and the RSC/CIG; found a new Secretary to replace David Walsh, who is now travelling round the world; reviewed our targets for the year and found a venue for the CSA Christmas meal. We would like to welcome Barbara Nicholson of Fraser Williams as our Secretary – she came forward without delay to take over the work and has already attended her first meeting in person.

If you would like to make any suggestions for improvements or additions to this Web site, please e-mail Rob Brown.

If you wish to contribute to the Newsletter, please send articles by e-mail to Janet Ash.


Dates for your diary:

10th-11th April 1997, Internet Workshop, University of Sheffield

8th December, 1997: CSA AGM 4.00 pm at the Linnean Society, Burlington House, London, followed by CSA dinner at 7.30 pm

 Personalia

David Walsh, recently Secretary of the CSA, is now travelling. He has already visited Malaysia, Burma and Thailand and has plans to go on to Singapore and Indonesia. The CSA Committee would like to thank him for all his efforts on their behalf, and to wish him well on his travels. David has also been an excellent, frequent and uncomplaining contributor to the Newsletter.

Please welcome the following new members:

Dr. Barry Dunne, Regional Marketing Manager for CAS products at Science Information International Ltd in Cleveland, UK.

Dr. Julian Hayward, Database Development Manager at Synopsis Scientific Systems, Leeds, UK. He is working on the development and marketing of reaction databases.

Dr. Nigel Clarke, Programme Manager at the European Patent Office in Vienna.

M. Karthikeyan, Senior Research Fellow at the National Chemical Laboratory,Pune, India, who is developing educational and research application software.

Prof. Daniel Vercauteren, Director of the Laboratory of Computational Chemical Physics, University of Namur, Belgium, who is working on molecular conformation, interaction and recognition.

Chemical Structure Trust Association Award Winners Reports

Weifan Zheng, an organic chemistry graduate from China, and Aniko Simon, who graduated in Computer Science and Mathematics in Hungary, were joint winners of the 1996 Chemical Structure Association Trust award. Weifan Zheng is currently working at the School of Pharmacy, University of North Carolina at Chapel Hill, NC 27599 and he received the award to further his research in Quantitative Structure Activity Relationships and combinatorial chemistry. Aniko Simon was working at the School of Chemistry, University of Leeds and used the award for her work on Chemical Literature Data Extraction. The following reports show how the 1996 Trust Award money was used.

The Trust also awarded 5 bursaries for attendance at the Chemical Structures conference in Noordwijkerhout, the Netherlands, in June 1996, and reports from these award winners were published in the last CSA Newsletter. At the Annual General Meeting of Trustees in December 1996, the Trustees decided to make no further awards in 1996. Applications for the 1998 award will be invited in Spring 1997.


Report from Weifan Zheng:Two papers have been written on computational combinatorial chemistry. These papers are based on the poster presentations at 1996 ACS Meeting in New Orleans. These two studies deal with the rational design of targeted combinatorial chemical libraries. They were based on the philosophical concept that similar structures would present similar chemical and biological activities. Two variants were implemented in the computer program FOCUS-2D, of which the first is based on molecular topological similarity and simulated annealing method,1 while the second uses QSAR model as the evaluation tool.2

Recent rational trends in combinatorial chemistry include methods that would allow either to maximize chemical diversity of the library while using a minimum number of building blocks for broad screening or to maximize the chemical similarity of the library to known lead compound(-s) for targeted screening. In order to facilitate rational design of targeted libraries, we have developed the FOCUS-2D computer program. This approach is based on the philosophical idea that structurally similar compounds often have similar biological activities. Building blocks that are used in a combinatorial chemical synthesis are randomly assembled to produce virtual combinatorial libraries. Individual library compounds are represented by Kier-Hall topological descriptors. Molecular similarities/dissimilarities between pairs of compounds are evaluated quantitatively by modified Euclidean distances in multidimensional descriptor space. Simulated Annealing is used to search the (potentially) large structural space of chemical libraries in order to identify compounds similar to lead compound(-s). Thus, FOCUS-2D proposes building blocks that can be used in combinatorial synthesis of chemical libraries with high similarity to the lead compound(-s). We show that this method correctly identified building blocks used in a targeted tripeptoid chemical library with adrenergic or opioid activities.

The novel strategy for rational design of peptide libraries is based on the optimization of peptide compositions by means of Genetic Algorithms. The purpose of this method is to suggest amino acids most likely to be present in active peptides. Two different protocols are employed where chemical structures of peptides are described either by topological indices or by a combination of physico-chemical descriptors, generated for each amino acid. Initially, a population of 100 peptides is randomly generated and encoded. The fitness of each peptide is evaluated either by its chemical similarity to a biologically active probe or by its biological activity predicted from a pre-constructed QSAR equation. Next, two parent peptides are chosen using the roulette wheel selection method, and two offspring peptides are generated by crossover and mutation. Their fitnesses are evaluated and compared with those of the parent peptides and two lowest scoring peptides are eliminated. This process is repeated to evolve the population. This method was tested using 28 bradykinin potentiating pentapeptides as a training set for the development of a QSAR equation, and two active pentapeptides, VEWAK and VKWAP, as probe molecules. In each case, the frequency distribution of amino acids in the final population resembles the frequency distribution of amino acids found in the active peptides. In order to test the effectiveness of the GA optimization method, all possible pentapeptides (3.2 million) were generated and evaluated using either VEWAK or VKWAP as a probe or a pre-constructed QSAR equation. The top 100 pentapeptides were then selected and compared with the final population after GA. The results of this exhaustive analysis agreed well with those obtained with the GA based method in terms of the frequency distribution of amino acids.

In addition to the above presentations, an abstract has been submitted to the 1997 Spring ACS meeting at San Francisco. This study deals with the rational design of diverse combinatorial chemical libraries. A computer program called SAGE 3 (Simulated Annealing Guided Evaluation) will be discussed as to how it can be used in building block selection for combinatorial synthesis and database mining for biological or toxicity testing. Several large simulated data sets were generated and used to evaluate the effectiveness of the method. Two different diversity functions were designed and compared in terms of maximizing the diversity while maintaining the uniformity of distribution of selected objects in the descriptor space. The best diversity function was analogous to the Coulomb law. Kohonen self-organizing map was used for both preprocessing the data sets and visualizing the results. We propose SAGE as a general tool for diversity analysis and database mining in the context of new drug discovery.

A Web Site is also being developed on the subject of molecular diversity analysis using Java, Tcl/tk and cgi etc.

In all of the above presentations and papers, the Chemical Structure Association Trust was acknowledged for the 1996 Award. This award has been a great help for assisting my research and made it possible for me (a pre-doctorial graduate student) to attend these scientific conferences.

1. Weifan Zheng, Sung Jin Cho, and Alexander Tropsha. FOCUS-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries Using Simulated Annealing and Topological Index Based Molecular Similarity Metrics. (Manuscript to be submitted to J. Med. Chem.)

2. Sung Jin Cho, Weifan Zheng, and Alexander Tropsha. Application of Genetic Algorithms and Topological Index-Based Fitting Functions in the Design of Combinatorial Chemical Libraries. (Manuscript to be submitted to J. Med. Chem.)

3. Weifan Zheng, Sung Jin Cho, Chris L. Waller, And Alexander Tropsha. Simulated Annealing Guided Evaluation (SAGE) Of Diversity: A Novel Computational Tool For Diverse Chemical Library Design And Database Mining. (Abstract submitted to 1997 Spring ACS Meeting)


Report from Aniko Simon:In December of 1995, I was awarded the CSA Trust Award which has been very useful for the Chemical Literature Data Extraction (CLiDE) project4 at the Institute for Computer Applications in Molecular Sciences (ICAMS) at The University of Leeds*. The award was used to facilitate my research work on the project and was spent on the following items:

1. travel and subsistence costs associated with a 3 days long visit to Chemical Abstracts Services (CAS)

2. contribution towards an Epson 9000 high resolution scanner

Although CLiDE is primarily an academic research project my visit to Chemical Abstracts Services was quite beneficial as I learned about the operations involved in the process of the literature abstracting from a different angle: the abstracting experts point of view. I met several representatives of the editorial personnel hierarchy: from the inputting expert, through the leader of the team, to the manager of the editorial division. They described their present registration procedure and demonstrated several parts of their complex inputting system called MUSE, (Multi Use System for Editing). Some parts of this system are quite efficient, such as the fast input of simple structures using keyboard commands. Some other parts still require a lot of manual labour. These areas are, for example, the input of more complex structures, reactions, and especially generic structures and reactions, which are currently being entered individually. CLiDE, or a system like CLiDE, could make a big difference in registering these items automatically.

During my visit, a version of CLiDE was demonstrated to the editorial people who were impressed by the system. Of course, the problem of integrating an academic research project into an industrial environment always involves re-engineering of the system interfaces. These include the elimination of the differences in the file formats (e.g. CAS is promoting the CXF file format), and the differences in the databases (use of shortcut list of CAS means allowing synonyms, including lower case), etc.

Another area of the registration procedure which could be automated with a document extraction system is the abstraction of bibliographic information from a document, such as the author, page number, etc. In CLiDE, a significant break-through has been already achieved on logical page decomposition which can perform this task automatically.

In the follow up of these events our research team have modified CLiDE according to the users environmental needs (e.g. CXF input/output file formats, shortcuts of CAS etc.) and CAS is currently evaluating CLiDE as a potential component of their registry system.

While visiting CAS, I also met the research group of Dr. Rudy Potenzone. We have informed each other of the currently active research topics in our groups. I have talked about the most recent topics in the CLiDE project, such as the logical layout analysis of the document pages and the application of natural language processing for parsing of the generic structures and the related generic text. Dr. Wayne Johnson talked about Open Document Architecture (ODA) and its application in CAS’s production environment and the role of CAS in the age of electronic publishing, in the age of the Internet.

The high resolution of the new scanner allows my research group to develop algorithms and to fine tune the recognition system for resolution sensitive parts of the images, i.e. touching characters and bond-touching-character cases. Another important feature of the scanner is the sheet feeder which allows the simulation of a production environment. After finishing my thesis in May, I have left the institute before the scanner arrived. Thus I could not participate in this work directly, but I have remain in close touch with the group and provide frequent advice to my successors.

To summarize, I feel that the award helped significantly in the progress of my research work and it also helped to bring academic research closer to industry.

4. Johnson, A.P. and Simon, A. Beyond the Structure Diagram. Recent Advances in the CLiDE project. Poster presented at the 4th International Chemical Structures conference, Noordwijkerhout, the Netherlands, June 1996.

*Aniko Simon is currently working at ISG Technologies Inc., 6509 Airport Rd. Mississauga, Ont.Can.,L4V 1S7. e-mail: aniko@isgtec.com

 

ICCCRE XII – preliminary announcement

The Twelfth International Conference on Computers in Chemical Research and Education (ICCCRE XII) will be held at the University of Pune, Pune, India, from 5-10 January 1998. Pune is one of the premier centers of learning in India, located about 100 miles south of Mumbai (Bombay).

The purpose of the ICCCRE is to present a sweeping and state-of- the-art description and critical examination of the applications of computers in chemistry presented by outstanding experts drawn from all over the world.

The program will be organized such that all interested parties can experience a broad range of topics. There will be ample opportunities for small group and one-on-one discussions. In particular, it is our endeavour that the program will especially cater to the needs of junior faculty, researchers, and students who are just starting out in the field. In addition, interdisciplinary applications of computers will also be covered, making the conference of interest to workers in other chemistry-related disciplines.

Tentatively, the technical program will focus on the following topics:

1. Computers in Chemical Education

2. Electronic Journals, Publishing and Conferencing

3. Artificial Intelligence, Chemometrics, Neural Networks and their Chemical Applications.

4. Molecular Modeling, Quantitative Structure-Activity Relationships.

5. Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods.

6. New Algorithms and Techniques in Computational Chemistry

Under consideration is the possibility of pre-conference sharing of invited/contributed papers via electronic conferencing (a new feature of the ICCCRE).

Given the rich and varied history and cultural attractions of India, the organizers hope to arrange pre-and/or post-conference excursions of varying duration.

Programmatic suggestions and nominations for speakers are encouraged and are indeed very welcome. Please send your comments and/or let us know whether you would like to have your name and address added to the distribution list for further information via any of the following :

Official Mailing Address:

ICCCRE XII
c/o Professor Shridhar R. Gadre
Department of Chemistry
University of Pune
Pune - 411 007. INDIA
e-mail : gadre@unipune.ernet.in
phone : 91-212-351728

World Wide Web Site (with forms facility)

http://www.beloit.edu/~chem/ICCCRE.html

Facilitators working with Professor S.R. Gadre :

 
Professor Peter Lykos         Professor Rama Viswanathan
Illinois Inst. of Tech        Beloit College
Chicago, IL 60616. U.S.A.     Beloit, WI 53511. U.S.A.
1-312-567-3430                1-608-363-2273
lykos@charlie.cns.iit.edu     ramav@beloit.edu

 

Report on the 1996 International Chemical Information Conference and Exhibition, Nimes, France, 20-23 October, 1996

This was the eighth annual conference in the series, which started in Montreux in 1989, and is the first which I have been able to attend. The conference concentrated on four main themes, users in the chemical information environment, patents, new publishing channels and the Internet.

As Harry Collier states in the Preface to the proceedings, this conference attempted to get to grips with the Internet. Indeed, I do not think there was a single presentation which did not mention the Internet, be it electronic publishing (Stephen Bachrach, Northern Illinois University; Henry Rzepa, Imperial College), new services which exploit Internet technology (Nancy Lambert of Chevron reviewing QPAT-US), security concerns (Paul Clark of DynCorp) or applications in the pharmaceutical industry (Ernst Mernke, Boehringer-Mannheim). Clemens Jochum (Beilstein Informationssysteme) identified a clear trend towards HTML client-based information systems, and Bill Town (Derwent Information) spoke of the evolution of the Internet and its role in influencing future developments. Intranets and the way in which they are being adopted extremely rapidly in the industrial world were addressed by Thomas Pierce (Rohm & Haas): it is hard to believe that it was only just over a year ago that the word “intranet” was first coined.

Two quite philosophical papers opened the conference which would have been of interest to the information community at large, not only chemists. Professor Raymond Dessy gave a stimulating opening address, entitled “The history of the future: people, computers and science”. He was followed by Robert Buntrock, talking about disintermediation and the future role of information specialists. Another area of general interest was information quality and the cost implications of poor quality information (Josef Herget, University of Konstanz). End user searching was also picked up on by Achim Zielesny who described Bayer’s “Integrated Chemistry Information System”.

Developments in patent information were well covered with speakers representing a number of different sectors of the information community. In addition to Nancy Lambert’s paper mentioned above and myself (patent information usage by chemistry academics), Julia Fletcher (Quisitor Ltd) gave a clear outline of the pros and cons of outsourcing, Wim Verhulst (EPO) spoke about the impact of the Internet on prior art searching and Serge Chambourd (INPI) addressed the ownership of intellectual property in the public domain and copyright issues.

Amongst the delegates, chemical information specialists from academic institutions were under-represented, there being only 1 present who was not a speaker that I spotted out of about 150 delegates. This is a shame, as the conference provided an excellent opportunity to hear a well-balanced programme of papers, with speakers originating from industry, academia, consultants and information providers (in approximately the right proportions), the chance to keep up-to-date with developments from suppliers through the exhibition and product reviews and meet up with their counterparts from all over the world and from different types of organisations. Indeed, without the research that is carried out in universities many of the current developments in chemical information would not be occurring. It is also interesting to note that chemical information specialists in academia experience similar problems and are often treading the same pathways as their industrial counterparts – all the more reason for their attendance to be encouraged. It does not take much to guess that I, and I am sure many of my academic colleagues, would welcome a two-tier pricing policy for future conferences in this series.

In conclusion, the conference and its proceedings presented a balanced overview of the chemical information world towards the end of 1996. Until recently it seemed that perhaps chemical information was being overtaken by information sources in other disciplines as the leader in the exploitation of the available technology. It is now clear that chemistry is once again at the forefront, returning in that respect to the situation that existed in the 1970s.

The conference papers are published as “Proceedings of the 1996 International Chemical Information Conference”, Nimes, France, 21-23 October 1996. Edited by H. Collier. Infonortics, 1996. ISBN 1-873699-38-7

Helen Schofield, Chemistry Librarian, UMIST

CSA Internet Workshop

The Chemical Structure Association and the Department of Information Studies at Sheffield University present a 2-day hands-on

INTERNET WORKSHOP

at the Department of Information Studies, University of Sheffield

9.30 am – 5.00 pm, 10th-11th April 1997

Day 1:

Introduction to the Internet, including:

  • getting started: modems, service providers, costs
  • e-mail, list servers and newsgroups
  • WWW
  • transferring files and downloading programs
  • search engines

Day 2:

  • Chemistry and the World Wide Web
  • Writing web pages, setting up a home page

Lecturers and Demonstrators from the University of Sheffield and CSA

Costs:

  • £75 per day for CSA members or RSC/CIG members
  • £85 per day for non-members

Discounts:

  • Deduct £10 per day if booking before 1st March 1997

Accommodation can be arranged for people booking before 1st March.

For further information and to book for the workshop, apply to:

Dr. Andrew Poirrette, Department of Information Studies,
University of Sheffield, 
Western Bank, 
Sheffield, S10 2TN
Tel: 0114-222 2560
Fax: 0114-278 0350
e-mail: A.Poirrette@sheffield.ac.uk

CSA Award for US Student

Attention all US students!

The CSA is offering an Award of 210 US dollars to assist a US student to attend the Fall ACS meeting in Las Vegas. Students may be undergraduate or postgraduate, and should be specialising in some aspect of chemical structure information handling. Applicants must be students at the time of application for the award, but need not necessarily be a student at the time of the meeting. The value of the award is equivalent to the full registration fee for the meeting.

Applications for the award should be sent, together with a supporting reference, by 1st May 1997 to:

Chuck Huber,
Chairman of CINF Awards Committee,
Davidson Library
University of California
Santa Barbara
CA 93106
 
Tel: (805)893-2762
Fax: (805)893-8620
e-mail:  huber@ariz.library.ucsb.edu

Internet and Chemical Information in India

Internet is no longer used only by academicians and scientists, it is gaining popularity among businesses too. Major chemical and pharmaceutical companies are slowly starting to use the Internet to communicate financial and product information to customers and the interested public. Today’s customers are very aware of the Internet and want on-line information and direct contact with product developers. In response, the product manufacturers set up a mechanism to provide all the information that a new customer might ask in an initial sales call.

Generally, Internet customers are from academic institutions and R&D organizations. Most chemical companies provide information such as annual reports, glossy brochures and product literature. Browsers mostly find background information including a short history, recent financial results, product information and further contact details. Most companies do offer one element of interactivity, an e-mail link to send feedback or inquiries to the company in a form which automatically collects the personal details of the customer, a kind of electronic questionnaire to accept the customers’ comment and questions.

Most chemical companies have not yet made innovative use of the medium or attempted to offer much more than the Internet equivalent of printed materials. There is a lack of varied and extensive e-mail links to the company, minimal cross linking of pages on the web sites, and the absence of keyword search facilities. Companies could make it possible to e-mail their main board members and executives.

Most of the companies contacted are not just using the WWW (world wide web);they are also making use of the Internet’s other facilities such as Gopher, FTP and e-mail. The Internet is becoming a medium that companies can no longer dismiss as an academic or government work. In the next one or two years Internet technologies will make their way into mission-critical industry applications, including electronic commerce and secure e-mail.

Although hard to predict, it is clear that some chemical companies already find it useful for reaching out to customers and others in far away places relatively inexpensively. As the technology improves and their experience grows, companies can be expected to make more imaginative use of the Web’s possibilities.

Like most of the major international chemical and pharmaceutical companies, Indian industries also relies on the on-line services for retrieving chemical information. They use on-line services to gather information onsome specific products and development processes from Chemical Abstract Services (CAS) and similar types of service. The economic difference between developed countries and developing countries is an obstacle for using such services frequently. Considering the time factors and manpower, however, the money spent on such services is relatively acceptable.

Recently, many organizations started distributing updated chemical information through compact disk with accessing software. These products include patent information and recent publications on important chemical compounds. Periodic updates of chemical information are expensive but can be considered as single investment. As such they are used freely by the people in the organizations similar to subscriptions to scientific journals.

Digital information is relatively less expensive than the printed version.

The cost in US Dollars for CAS keyword searches is affordable only by major industries and companies. This information is mainly in the form of plain ASCII data. Compact storage of graphical chemical structures and efficient retrieval requires special methods and accessories. The funds spent on these activities are relatively low, however there are many potential applications of such methods. The major chemical companies generally make use of their own databases of chemical structures with all the related information including chemical and biological properties.

Graphical data, especially chemical structures searches and retrieval, is not yet popular among Indian companies. Recently, a method is developed at NCL – Pune, India, to store graphical chemical structures in a very compact form, using a template approach that permits substructure search. Some of this work was presented in the poster session of 4th International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2-6, 1996. Still in the preliminary stages of evaluation, this method can be extended to other applications such as chemical education, chemical reaction searching, compound searching , electronic communication of chemical structures via e-mail as plain ASCII files, etc. The format is interchangeable with other standard molecular data file formats.

On-line services and Internet in particular is growing exponentially world wide, and India is no exception. Growth in our country is not with the same pace due to the limited number of service providers in India. Modems capable of handling higher data rates are available but the quality of telephone lines is poor. Along with computer education, Internet is being used in many schools and colleges. In India, the use of fiber optics communication channels and Integrated Services Digital Network (ISDN) will play an important role in the growth of Internet. Most people will have Internet connections at home and use it as the information reference tool as well as the means of communication. As the number of customers increases the cost of information will decrease. These improvements and changes are not far from reality.

M. Karthikeyan, Division of Organic Chemistry (synthesis)

National Chemical Laboratory

Pune, India.

Pharma Documentation Ring

The Pharma Documentation Ring (PDR) is a corporate-based organisation with 27 member companies. Representatives from the information departments of these companies met at the 38th AGM of the PDR, hosted by Glaxo Welcome.

Under the core topic of Information Management, they discussed non-confidential matters of mutual interest, such as Internet/Intranet applications, pharmaceutical development product files, document delivery files, and coverage of chemical, patent and biomedical databases.

As a result of the meeting, there is to be a special Intranet meeting which will focus on the actual experience of member companies. The PDR member companies will support initiatives towards improved document delivery systems, and fair copyright rules. They will be stressing to information providers the need for information services in HTML format for in-house Intranets.

Only PDR member companies attend these closed meetings. One of the main objectives of the PDR is to contact customers directly as a group, and to initiate the development of new tailored information services.

Further information can be found in Drug News and Perspectives, 1995, Vol. 7, 551-556; 1996, Vol 9, 58-60. The next AGM is in Berlin in September 1997.

Current PDR members are Asta Medica, Astra, BASF, Bayer, Boehringer Ingelheim, Boehringer Mannheim, Byk Gulden Lomberg, Ciba-Geigy, Glaxo-Wellcome, Gruenenthal, Knoll, E. Merck, Novo Nordisk, Nycomed,Organon, Pfizer, Pharmacia & Upjohn, Rhone-Poulenc Rorer, Roussel-Uclaf,Sandoz, Sanofi, Schering, SmithKline Beecham, Solvay Duphar, Wyeth, Zeneca.

 

Introducing the Executive Committee – Part II

After graduating from UMIST, Barbara Nicholson worked for ten years as a member of the Physical Chemistry Group of ICI, now Zeneca Pharmaceuticals. Projects included QSAR investigation and mechanistic studies to aid patent defence. After leaving ICI, she worked part-time for Fraser Williams, on the Fine Chemicals Directory. After three years as a research assistant at the University of Manchester, helping to build an NMR database, she returned to Fraser Williams in 1986, where, for the last seven years, she has been responsible for the co-ordination of data input to the Chapman and Hall Chemical Database, in addition to managing projects for other publishers and chemical suppliers.

Having offered to help the CSA Chairman at the EGM/AGM held during the 1996 Noordwijkerhout conference, Barbara was asked to take the Minutes, and now finds herself as Secretary – be warned!

Born in Blackburn, Lancashire, Membership Secretary Gez Cross began working for Derwent in 1977 as a Chemical Coder, after successfully completing an Honours Degree in Chemistry at Liverpool University, despite spraining a wrist playing squash while “revising” for his finals. Having mastered the intricacies of the Derwent Chemical Fragmentation code, he began to get some experience in chemical searching, becoming understudy to the Bureau search manager, performing searches whilst he was out of the office.

Subsequently, Gez was involved with the Markush DARC project and he moved to Product Development in 1987, where the Markush involvement continued. Gez is now Product Manager, Chemical Indexing, looking after the in-house and online products containing chemical structural and polymer indexing.

 IOLIM – W(h)ither Chemistry?

Not long ago, I was quite proud of the fact that I have attended every single OnLine meeting from the beginning (in fact, one year I cannot believe that I willingly agreed to be given a name badge festooned with numerous gold stars as a flagrant sign of my advancing years and perseverance!). Even the fact that I still refer to this event as IOLIM rather than the more recently used, and more catchy, ‘Online Information xx’ serves to date me.

Now, though, I am almost a closet IOLIM attendee desperately trying to avoid the dreaded question ‘…… and how long is it now that you’ve been coming to this meeting?’

What is this all leading up to, you might well ask? Well, one advantage this lengthy period of attendance does give me is to observe various changes over the years. One trend that I have noticed in particular is the demise of the impact of chemical information at the meeting (hence the title of this short piece for which I make no apology for plagiarising a previous heading in this Newsletter about the CSA itself!).

I have not made any detailed statistical analysis of this trend, but you do not have to be a genius to notice these things (as I said, it is an observation). It is not my imagination that tells me that once upon a time the ‘Chemistry’ slot in the conference programme took up most of Tuesday afternoon with some real meaty subject matter. What did we have in 1996? Just one hour and five minutes to be precise!

With regard to the Exhibition, apart from the big boys such as CAS, Beilstein and Derwent, there has been a significant decrease in the number of companies exhibiting that are involved with chemical information in some shape or form.

Am I alone in noticing this? Is it a natural consequence of the way that the meeting is going – mostly business/finance/marketing information and whatever happens to be flavour of the year – electronic publishing, CD-ROM, Multimedia and the Internet?

Should we (as individuals or organisations or the CSA) be doing anything to arrest this trend and demand fair rights for chemical information, or should we just give in gracefully in the knowledge(?) that our turn will come round again, once we have seen off all these bright, trendy, flash-in-the-pan (dare I say ‘sexy’) newcomers to the information scene? Is there perchance a touch of sour grapes here!

If you feel so inclined, then please contact me to let me know your views, especially if you feel that we, as the CSA through the Executive committee, should be doing something about reversing this trend.

Peter Nichols

American Chemical Society Fall Meeting

Valiant reporter Gez Cross got hot and sticky in the line of duty, and wound up by Web fever in Orlando last August

The meeting was smaller than usual, with fewer than 9 000 attendees compared to 12 – 15 000 for other ACS meetings that I have attended. There also seemed to be fewer exhibitors at the exposition. This seems to be a consequence of the Spring and Fall meetings being both in roughly the same geographical area. I suppose the fact that Orlando in late August is not the most comfortable place to be may also have had something to do with it – we had thunderstorms virtually every afternoon or evening and it was very hot and humid the rest of the time. The things we have to suffer in the line of duty!

Both CINF (Chemical Information) and COMP (Computers in Chemistry) Divisions had some good, interesting papers, especially on the Internet and Intranet applications, including a joint symposium on Chemical Information Intranets. This included a paper by CSA stalwart Sheila Ash, now working in St. Louis for Tripos on ‘Web enabled Drug design for the chemist.’ Other papers that I found of particular interest were those by MSI and MDL on their respective WebLab and Chemscape applications. It did seem that the major interest of most people attending the meeting was in this area of web technology, whether inter- or intranet. The sessions in these topics were generally very well attended. I went to the Skolnik award symposium honouring Dr Milan Randic, but most of it was above my head, and so I cannot comment on the papers.

Mixing and matching seems to be the name of the game these days, with users applying different software from any number of software developers to achieve the searching, viewing, analysing etc capabilities that they need for any given job. An example in one paper was a speaker who used Tripos ‘Sketch and Fetch’ as the front end to draw and search in Derwent’s World Drug Index database held in Daylight format and display the results in what looked like a standard Merlin results display. Other examples were seen in the various collaborations announced, such as CAS, Daylight and Synopsys agreeing to work together to provide inhouse solutions for customers to link SciFinder with their own inhouse databases.

Other announcements included the creation of new centres for chemists on the Web: ChemCenter (http://www.ChemCenter.org) by ACS Pubs/ CAS; ChemWeb (http://www.ChemWeb.com) set up by MDL/Current Science. Both are worth visiting. ChemCenter is a useful tool if one is planning to go to a future ACS meeting , as it has easy links to the Meeting pages so that one can check out the programmes and accommodation. The next meetings are in San Francisco (Spring) and Las Vegas (Fall).

Social highlights included the CAS poolside barbecue on Saturday evening – unfortunately, my flight got in too late to manage the CINF reception as well – Harry’s party on Monday evening, the Skolnik award reception on Tuesday and several very good meals, in the course of business discussions, naturally. Meeting up with other CSA members including Peter Nichols (whom I have to mention because he bought me a drink) and having the occasional chat (usually in the bar) with them is also part of the attraction of such meetings.

Gez Cross