NewsletterIssue 2
Autumn 2002
Newsletter
Issue 2
Autumn 2002
Haruo Hosoya
President of DCI
The Chemical Society of Japan (CSJ) will celebrate its 125th anniversary in March 2003, with its 35,000 members, each of whom belongs to one of seven regional chapters. In spite of its extended activities CSJ has only five divisions which cover specialised fields. One of these is the Division of Chemical Information (DCI), which is supported by 750 active members, including 40 commercial organisations.
The most important activities of DCI are the publication of a bimonthly bulletin, Chemical Information and Computer Sciences, The Chemical Society of Japan (CICSJ Bulletin), and the organisation of the annual meeting, the Symposium on Chemical Information (SCI).
In December 1982, DCI was inaugurated as part of the Chemical Society of Japan, presided over by the late Professor Shin-ichi Sasaki (1925-1999). At that time only 100 people joined this division and it took almost a year to launch the CICSJ Bulletin (in Japanese), providing the members with news, information, and analysis of recent trends in information sciences. Since then DCI has grown to its present size. Very recently it was decided to distribute this bulletin regularly as an electronic journal (except for the special issue), a development which will save greatly on the cost of mailing.
The annual symposium, SCI, was also initiated by Professor Sasaki and a few colleagues and precedes the DCI by four years. Currently this symposium is jointly organised with the Symposium on QSAR, sponsored by the Pharmaceutical Society of Japan. Many foreign researchers are invited to give special lectures at these symposia. Johann Gasteiger is to be invited to the next SCI scheduled in November 2002. Although most documents are written in Japanese, both the contents of CICSJ and programs of SCI are accessible by internet.
Besides these activities DCI organises ad hoc short course schools and workshops of current interest for its members.
The research base in Australia is small by US and European standards but is of high quality. Geographical constraints restrict our attendance at many international meetings so we attempt to host international meetings in Australia where we can. There is a very active cluster of local and international conferences held in the beach resort of Lorne (Victoria) each February in summer. Next year there is a particularly interesting group of meetings on cancer, genomics, proteomics, structural biology, medicinal chemistry and molecular design.
One of these meetings is 'Bioactive Discovery in the New Millennium', an international conference combining participants from the Royal Australian Chemical Institute (Division of Biomolecular Chemistry), the Molecular Graphics and Modelling Society, the Molecular Modelling Workshop, and the Federation of Asian Chemical Societies (Medicinal Chemistry). This conference focuses on molecular design and medicinal chemistry and is immediately before the Lorne Protein Conference. Further information can be found at www.chem.csiro.au/raci/biomolecular, or from Dr Dave Winkler (e-mail address below; see also here). The conference will attract 200-250 high quality participants and speakers from Australia and overseas. Lorne is a beautiful beach resort on the famous Great Ocean Road and the weather will be fine and hot (up to 40°C). The conference will be held at the luxurious Cumberland Resort on the main beach, about 2 hours' drive from Melbourne airport.
In May this year the 5th Australia-Japan Joint Symposium on Drug Design and Development was held in Nara, Japan under the auspices of the Asian Federation for Medicinal Chemistry (AFMC). The aim of these symposia is to showcase drug and biotech research in a forum which encourages industry participation, investment, and networking.
The Nara meeting program also included a closely coupled business partnering event for the first time. The conference involved almost 150 scientists and managers from academia, SMEs and large pharmaceutical and biotechnology companies in Australia and Japan. This was the largest meeting of this type to date and the first business partnering event between Australia and Japan ever held in this field.
Dr David A. Winkler
E-mail: dave.winkler@csiro.au
With advances stemming by the HUGO (human genome) project as a backdrop, a 'Biotechnology Information and Intellectual Property' Meeting was held on 15-16th April 2002 in Frankfurt, Germany, for the corporate members of the P-D-R (Pharma Documentation Ring). The meeting was attended by information specialists, bioinformatics experts and patent attorneys from major research-based pharmaceutical companies. Four keynote talks set the stage:
These talks were given by speakers from Derwent Information, European Bioinformatics Institute (EBI), Grünenthal, and Glaxo SmithKline respectively.
There are over 400 publicly available, heterogeneous electronic sources of information on genetic information, many being produced by research institutes, and although offered gratis via the web, they are relevant for patent issues. Dr. Graham Cameron of EBI reported that his organisation makes some 160 of these, mainly sequence, databases available to the R&D community. The information explosion is such that every 10 seconds a new DNA sequence is registered in a database. A recent US patent application encompassed some 6 million pages and over 140,000 sequences!
It is a major challenge for P-D-R companies to train information scientists in this area - particularly for IP-related work (searching for prior art or novelty, freedom to operate etc.) as well as keeping them abreast of scientific developments in this fast-moving field. Moreover, it is essential that there be more QA, and an integration of the information sources, e.g. software tools that will combine/manipulate/assess sequence data from the different sources more effectively.
On the second day of the meeting, a workshop was held on 'Current Practices in Biotechnology Information Provision' where P-D-R member companies discussed best practice. New techniques such as text mining are being applied to these resources by major P-D-R companies so that they can identify relationships and hidden data. For reasons of security, most major R&D-based organisations have loaded many of the major sequence databases in-house so that they can be integrated, manipulated and analysed within the corporate environment.
A speaker from AstraZeneca gave a talk on 'Sources, Tools and Directions of Bioinformatics'. During the workshop sessions the key theme was 'Integration'; this included the co-operation and networking between the Information Science, BioInformatics and Intellectual Property Departments to improve understanding of the information tools and expertise of all three areas.
Further information on the P-D-R can be found at www.p-d-r.com.
The CSA Trust AGM will take place at 2pm on 2 December 2002 at the Linnean Society, Burlington House, Piccadilly, London.
Prior to this meeting, there will be a short meeting at 1.30pm at which the CSA will be formally wound up.
The CSA Trust Annual Dinner will be held at the Cadogan Hotel, London at 7pm on 2 December 2002; the cost will be about £40-45 per head.
A Trust meeting was held on June 4th at the Chemical Structures Conference in Noordwijkerhout, the Netherlands, to report on progress with the incorporation of CSA activities within the framework of the Trust. It was attended by 6 Trustees and 8 guests.
Guenter Grethe chaired the meeting and gave a brief background to the formation of the Trust in 1988, and the agreement in December 2001 that the activities of the CSA would be transferred to the Trust.
Peter Rusch, who chairs the Committee set up to oversee the transfer, then reported on the progress. There are now 28 Trustees worldwide (see below). The CSA and the Trust are both in credit, and former members of the CSA are all being encouraged to become donors to the Trust, with a minimum personal donation of £25 or $35, and a minimum corporate donation of £100/$140. The Newsletter will continue to be produced by the Trust 3 times a year, and, together with the website, will be funded by the donations. The CSA and the Trust websites are being combined to produce a new website.
The Grants and Awards programmes will be funded by sponsorship and fundraising, whereas any conferences and training will be self-supporting. Co-sponsorship of international meetings will continue, in particular the Noordwijkerhout meeting, held every 3 years, the joint session with ACS- CINF at the ACS Spring meetings and any future joint MGMS Cheminformatics conferences held in Sheffield. There will also be occasional joint meetings with the RSC-CIG in the UK, and possible training sessions, both in the UK and in collaboration with CINF.
The new CSA Trust Mike Lynch Award will be awarded every 3 years to someone who has made an outstanding contribution in the chemical structure handling field, whereas the Ernie Hyde Award (formerly a CSA Award) will be awarded annually for contributions to the work of the CSA Trust. Support for ExemplarChem (a competition for exemplary chemistry project work on the web) will be reconsidered annually. It is anticipated that the Trust will continue to support the competition, particularly if it becomes more international. Grants and bursaries will be available on an annual basis and applications for grants and bursaries in any one year must be submitted by October in the previous year. Much of the Trust fundraising will be needed after applications have been received for grants. Publicity will be a major part of the Trust work, and the aim will be to raise international awareness.
Discussion followed the presentation from Peter Rusch and covered such matters as corporate donations and Gift Aid. All the points raised at the meeting will be discussed further at the AGM on December 2nd 2002, when committees will be established to manage all the Trust activities. The CSA will be formally wound up prior to the CSA Trust AGM, and the annual dinner will be held in the evening at the Cadogan Hotel, London.
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Bill Town (ChemWeb) Janet Ash (Consultant) Geoff Downs (Treasurer) (BCI) Wendy Warr (Wendy Warr & Associates) Peter Nichols (Hampden Data Services) Mike Lynch (University of Sheffield) Sandra Ward (tfpl) Bonnie Lawlor (Chescot Publishing) Peter Johnson (University of Leeds) John Buckingham (CRC Press) Diana Leitch (University of Manchester) Pete Rusch (Consultant) Pierre Buffet (Questel.Orbit) Johann Gasteiger (University of Erlangen-Nürnberg) Harry Collier (Infonortics) |
Bob Massie (Chemical Abstracts Service) Rene Deplanque (FIZ-Chemie) Clive Weeks (Secretary) (Consultant) Guenter Grethe (Chairman) (MDL) David A. Winkler (CSIRO) Georg Schultheiss (STN) Peter Willett (University of Sheffield) Suzanne Pears (AstraZeneca) David Walsh (Pfizer) John Holliday (University of Sheffield) Bryan Vickery (ChemWeb) Rob Brown (Accelrys) Helen Schofield (UMIST) Sue Jackson (Roche) Joanne Witiak (Rohm and Haas) (has resigned) |
Noordwijkerhout
June 2nd - June 6th 2002
The conference was the 6th of this well-established and very successful international series on computational chemistry, which is held once every three years at Noordwijkerhout in the Netherlands. This conference was sponsored by the following organisations:
The conference was divided into several different sessions and conducted in a pleasantly friendly, yet scientific atmosphere. Before the opening session by Professor Peter Willett of Sheffield University (UK), the first CSA Trust Mike Lynch award was presented to him as one of many recognitions of his contributions to this research area. Professor Willett then gave an interesting talk about how to search for the similarity between chemical structures by using graph-based similarity measures.
The first session, 'New Algorithms for Searching and Managing Chemical Structures and New Methodologies', presided over by Michael Lajiness, covered a range of new algorithms for handling chemical structures. Val Gillet, University of Sheffield ('The Application of Multiobjective Evolutionary Algorithms in Chemoinformatics') opened the session by enlightening the audience about the benefits of using multiobjective evolutionary algorithms as opposed to approaches that reduce multiple objectives to a single objective. Her presentation closed with some illustrations of the use of multiobjective genetic algorithms on combinatorial library design.
Joe Durant followed with 'Reoptimization of MDL Keys for Use in Drug Design', in which MDL's experiences in building their keysets were shared with the audience. The performance and relative merits of several optimisation strategies for the enhancement of the use of the keysets in clustering and diversity applications were also discussed. Alex Kos of Akos GmbH ('Clustering of Databases by Browsing and by Mathematical Methods in the Biological Space') demonstrated several new methods of analysing databases. Representing the biological space of databases using the Prediction of Activity Spectra of Substances (PASS) parameter, numerical clustering using a fast tree- based implementation of self-organising maps, and clustering by browsing using miner3d.excel were among the topics covered.
Markus Wagener presided over the second part of the session, which started with Gavin Harper, GSK, on 'SIV (Selection Through Interactive Visualisation) - an Approach to Compound Progression Based on HTS Data'. Gavin described a useful interactive web based tool to accompany the traditional methodologies available for the selection of compounds for progression from HTS data. Given the concern in the industry over the loss of potentially promising compounds and the selection of undesirable compounds by the application of traditional filters applied to HTS data, this tool should prove valuable. By allowing compounds to be easily visualised so human intervention, rather than automation alone, enhances compound progression, the chemist is able both to guide the selection process and gain vital knowledge in order to design appropriate filters. Perhaps one point to note with the introduction of such human intervention is that different chemists working on the same data are likely to produce quite different results; could this be due to desired differences in chemical requirements or due to the way the software is used?
Rob Goulet from Pfizer ('Making Web Tools Work for Chemists') highlighted this important issue in the presentation that followed when describing the interest his work had taken into deploying web based tools to end-users with varying computational abilities. Different techniques for the development of such tools were reviewed. In revealing the 'Science-based Deployment Model' some interesting facts emerged as to how the end-user's time is devoted to thinking about their work or the software tool they are using.
Wendy Warr, Wendy Warr & Associates gave the final presentation of the session with all the technical glitches the conference laptop could possibly have to offer. However, the presentation ('An Early Evaluation of the Experimental Chemistry Preprint Server') progressed to describe the success of the experimental chemistry preprint server over the past year and ponder on the lessons that had been learned. The advantages of the preprint server were discussed together with chemists' concerns over using it. The lack of data available about the ultimate fate of papers placed on the preprint server left some questions unanswered. It remains to be seen whether the preprint server will gain in popularity, but there appeared to be little enthusiasm within the conference delegation when asked who would use it.
The second day's session on 'Combinatorial Chemistry and Molecular Diversity' was presided over by Johann Gasteiger, and began with pharmacophore-based descriptors. Bob Clark of Tripos offered an interesting introduction to the encoding and compression of descriptors using bit- string representations ('Efficient and Effective Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets for Use in Combinatorial Library Design'). Paul Watson, Astex ('Compound Selection for Virtual Screening Applications') illustrated some of the web-based technologies employed by Astex for the rational selection of compounds for use in their virtual screening program. Eric Martin, Chiron Corp. gave an overview of some common problems associated with these compound selection methods ('Understanding Contradictory Claims about Library Design').
Finally, Peter Ertl, Novartis ('A Look at Organic Substituents from the Cheminformatics Point of View') ended the session with a description of tools developed for the identification of bioisosterically-equivalent substituents. He went on to address the question of "Just how many organic substituents exist within the known molecular space?" - which turned out to be 3.1 million, or thereabouts.
Part two of this session was presided over by Peter Willett. Shengua Shi, Agouron ('BASIS PRODUCTS' Method for Rapid Property Calculation and Filtering on Virtual Combinatorial Libraries') discussed ways in which properties of proposed reactants could be combined in an efficient manner. This 'basis products' method is used in a tree sorting filtering algorithm to predict desirable products.
Mariana Vaschetto, Accelrys ('Development of Predictive ADME Models and their Use in Combinatorial Library Profiling and Design') explained how more efficient lead generation is possible if libraries consist of structures with more 'drug-like' properties such as absorption. Predictive algorithms based on models of ADME properties have been successfully developed by the authors. The final presentation of this session was by Lother Terfloth, Universität Erlangen-Nürnberg ('Self-Organizing Neural Networks in Drug Design Authors'). He outlined how neural networks can be trained to classify structures predictively. Continuing the ADME theme, an example of a classification model was constructed which could distinguish library compounds that might be metabolised by cytochrome P450. Neural networks could also be trained to successfully (92-98%) classify structures from a mixture of activity classes.
The session on Structure-Activity and Structure-Property Relationships, presided over by Don Parkin, began with Sergei Israilev, 3-Dimensional Pharm ('Novel Population-Based Optimisation Techniques for Feature Selection: Artificial Ants and Particle Swarms'). He presented an application of existing optimisation heuristics; specifically ant colony optimisation and particle swarm optimisation. Although these approaches were not found to be as effective as simulated annealing using their particular strategy, the inherent characteristic of population-based techniques did provide alternative solutions of interest.
The presentation from Guy Desmarquets, Advanced Chemistry Development ('Accurate Prediction of Hammett Sigma Parameters for Substituents and PKAs for Ionisable Groups') described a software product that assists in designing compounds from QSAR hypotheses with substituents and groups that conform to these propositions. Finally, João Aires-de-Sousa, Universidade Nova de Lisboa, spoke about 'Quantitative- Structure-Enantioselectivity Relationships [QSER] Based on Chirality Code. Application to a Combinatorial Library of Catalytic Enantioselective Reactions'. He described existing work on the development of chirality codes, along with a number of QSER experiments applying this approach with considerable success in estimating both the enantiomeric excess of the product and the preferred enantiomer of the reaction.
The second half of this session, Vincent van Geerestein presiding, began with a review of the software PASS (Prediction of Activity Spectra for Substances) and PharmaExpert, ('PHARMAEXPERT: Clustering of Chemical Compounds with Required Biological Activity Spectra in Large Databases') by Alexey Langunin, Institute of Biomedical Chemistry, RAMS. PASS predicts activity on the basis of a compound's structure, then PharmaExpert can be employed to cluster compounds based on these PASS predictions.
Marc Zimmerman, Frauenhofer-Institute for Algorithms and Scientific Computing, followed this with a clear explanation of methods currently being used to interpret HTS data ('New Methods for Computer-Aided Analysis of HTS Data'). HTS data is used to create an activity region; then this can be visualised by creating a 'biophore' using a new method for the multiple alignment of feature trees.
The first session on the final morning, on 'Molecular Modelling and Managing 3D Databases', was presided over by Kimito Funatsu. Christian Lehmann, University of Lausanne ('Molecular Modelling: Indispensable Tool at the Interface Between Structural Analysis and Molecular Design') started by equating molecular design to religion, but then gave an informative talk about the potential novel compounds that could be modelled using knowledge from databases of known structures.
Hiroko Satoh, National Institute of Informatics ('Representation and Searching of Conformationally Flexible Molecules by Extended Cast Method') then went on to talk about the CAST (CAnonical-representation of STereochemistry) method for accurately depicting the configuration and conformation of compounds, giving many worked examples. Gregor Fels, University of Paderborn ('Exploring the AChE Gorge with Galanthamine Derivatives') gave a very entertaining account of the search for more effective inhibitors of the AChE gorge using various docking strategies.
The final session, 'Synthesis', presided over by Guenter Grethe, covered the use of chemoinformatics in planning synthesis and predicting the ease of synthesis. Much of the conference was concerned with the generation of new leads for the drug discovery process; however, such leads are of little use if they cannot be synthesised. Martin Ott, University of Nijmegen ('Linking Chemo- informatics Tools for Automated Lead Optimisation') discussed a new method for lead generation in which the feasibility of synthesis of the molecules is considered as an integral part of the process, using the LHASA program.
Kenzi Hori, Yamaguchi University ('A Database for Transition States. Ranking of Synthesis Routes by Using a System Combined Computational with Information Chemistry') then outlined the TOSP system, which predicts the difficulty of potential synthetic routes based on a theoretical calculation of the transition state energy. Finally Linda Toler, CAS ('Enhanced Retrieval of Synthetic Information via SciFinder') discussed ways in which the data held by CAS may be useful to synthetic chemists.
The conference concluded with a panel discussion in which five distinguished persons were asked to spend a few minutes giving their views on the conference. The number of contributions to the conference from new authors and institutions pleased Peter Willett. The balance between academia and industry was discussed. Although the product reviews were not thought to be intrusive, John Barnard commented that it was often difficult to distinguish these from the research papers.
All from Sheffield University who attended would like to take this opportunity to thank the organisers and sponsors not only for an interesting conference, but also for the very enjoyable social events. We all appreciated the quality and quantity of food and drink provided, and have talked about the entertaining boat trip, which gave us an opportunity to see more of Holland. After the official conference photograph, past and present members of the Sheffield group congregated for a photograph outside the conference centre.
The Sheffield group's attendance was aided by seven student bursaries from the Chemical Structure Association Trust and we would like to thank the CSA Trust for their support.
Research Students from the University of Sheffield
Welcome cocktail and buffet dinner sponsored by CAS
Day One Opening Keynote: Jacques Michel, European Patent Office
Session 1: Chemoinformatics
Speakers: Johann Gasteiger,Yudie Fishman and Kirk Brattkus
Tony Trippe, Liliane Meyers
Session 2: The New Old World of Scientific and Technical Publishing
Speakers: Martin S. White, Lorrin Garson, Bartow Culp
Day One Endnote: Derk Haank, Elsevier Science
Conference Cocktail sponsored by MDL Information Systems/ ScienceDirect/ ChemWeb
Session 3: Comparisons: Contents and Platforms
Speakers: Diane Q. Webb and John A. Willmore, Alexander Mullen, Hans-Georg Rhbeck and Martin
Blunck, Randall Marcinko and Laurent Proulx
Session 4: The Patent and Intelligence Environment
Speakers: Alfred Elmaleh, Heinz-Gerd Kneip, Lucy Akers, Peter Steele, Brian Gore
Provençal Cocktail sponsored by Accelrys
Session 5: Corporate Trends in the Knowledge Management Environment
Speakers: Barbara Peterson, Nicholas Kennedy
Session 6: Networked Communities in SciTech
Speakers: Wendy Warr, Harry Collier, Peter Murray-Rust, Carmen Nitsche, Matthew Cockerill
Infonortics,
15 Market Place,
Tetbury, Gloucestershire
GL8 8DD, UK
Tel: + 44 (0)1666 505 772
Fax: +44 (0)1666 505 774
contact@infonortics.com www.infonortics.com/chemical/index.html
Georgios Gkoutos from the Department of Chemistry, Imperial College of Science, Technology and Medicine, London, was the recipient of a CSA Trust grant in 2001. The money was used to enable him to attend the conference 'Computational Methods in Toxicology and Pharmacology Integrating Internet Resources' (CMTPI-2001) in Bordeaux, France, to present part of his work on internet-based molecular resource discovery tools. The abstract of the paper is given here, and full details can be obtained from Georgios Gkoutos or Henry Rzepa at Imperial College (rzepa@ic.ac.uk). Georgios thanked the CSA Trust for making it possible for him to attend the conference.
Absrtact: Integrating Molecular Resources on the Internet using XML Languages
XML has evolved from early markup languages such as HTML to be a powerful and general syntax for developing integrated information resources, with exciting potential in the areas of chemo and bio-informatics. We have focused on the use of one such language, CML (Chemical Markup Language) combined with other "X" languages such as XHTML and SVG (Scaleable Vector graphics). To achieve such integration, we have developed a number of robot-based tools for automated conversion of remote collections of "legacy" documents expressed in HTML which include links to chemical formats such as the MDL Molfile, PDB and mmCIF. These collections can be converted to XML form, meta-information about the documents then automatically collected or derived using Java agents, and the integrated document then authenticated using an XSign digital signatures. The resulting XML database can then be transformed using a variety of stylesheets for visual presentation to the user using SVG and the InternetExplorer browser, it can be subjected to a molecular sub-structure search, converted to Acrobat form using a specific XSLT transform known as FOP, or subject to more complex bio- and chemo-transformations such as computed pharmacological properties. The system can be regarded as the early stages of implementing Berners-Lee's vision of a digitally authenticated Semantic Web of Trust for the Molecular Sciences.
Applications are invited from candidates age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers with the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions and compounds.
Grants may be awarded to acquire the tools necessary to support research activities, or for travel to collaborate with research groups, to attend a relevant conference, to gain access to special computational facilities, or to acquire unique research techniques in support of one's research.
Application requirements:
Applications must include the following:
Three copies of the complete application document must be supplied for distribution to the Grants Committee.
Deadline for applications: Applications must be received no later than October 18, 2002. Successful applicants will be notified by December 18, 2002.
Address for applications:
Three copies of the application documentation should be forwarded to:
Bonnie Lawlor
CSA Trust Grant Committee Chair
276 Upper Gulph Road
Radnor
PA 19087
USA
E-mail submissions, if complete, may be forwarded to the Grant Committee at chescot@aol.com.
ChemWeb.com is offering the winner of the 2002 International Young Chemistry Writer Award $2500, and a trip with flight and accommodation included to the American Chemical Society Spring National Meeting, in March 2003 in New Orleans. Two runners-up will each receive a cheque for $1000.
The winning article will be published in the alchemist, ChemWeb.com's magazine, on 28 March 2003. Two runners-up will also each receive a cheque for $1000 and see their articles published in the alchemist in April/May 2003.
Entrants must be aged 16-30 years of age, inclusive, as at the closing date of 30 November 2002.
Entries must be feature articles on a topical chemistry-related subject. Research papers will not be accepted. Entries must be 1000 to 2000 words in length. Entries of less than 1000 or more than 2000 words will be disqualified. Images, diagrams, cartoons etc. can be included (descriptions of which will not be included in the word count).
All entries must be original, previously unpublished and the author's own work. Multiple entries per person are allowed.
All entries must be written in English, and submitted in electronic format via the e-mail address
Further information on how to enter and the rules of the competition can be found at
www.chemweb.com/youngwriter.
The STN Easy web access for novice searchers and infrequent users (stneasy.fiz-karlsruhe.de) has been enhanced with an intelligent tool for patent searching, Patent Lookup. The new tool is particularly useful for non-professionals who need easy and fast access to patents.
STN Easy for Intranets is a prime intranet solution for the provision and administration of information - offering customised searching on STN Easy through a corporate intranet. Via the interface, end-users can access information contained in the more than 80 STN Easy databases. Site administrators will appreciate the comprehensive administrative functions offered, such as controlling the databases to which researchers have access; tracking the amount of money that is spent on searching, by cost code; and designing the look and feel of the STN Easy experience for their end-users.
This is scheduled to become available this fall, offering new and improved features:
This new drawing package allows scientists to draw and edit complex molecules and chemical reactions with unprecedented ease. It can be easily built into custom applications, offering research organisations a breakthrough in flexible manipulation of chemical information. It is similar in look and feel to the popular ISIS/Draw, but offers new functionality that simplifies drawing. An All-Purpose Drawing Tool lets scientists continuously draw a structure, assign atom properties, and apply query features, all with a single tool. MDL Draw Enterprise Edition offers organisations programming flexibility. Developers can drop components into existing Java and Visual Basic applications, and use XML configuration files to change the look and feel according to their organisation's needs.
Researchers can perform single-query searches within MDL's DiscoveryGate to explore published information on particular compounds, including available patent listings, and then link to Derwent Discovery or to Derwent or ISI databases available in-house. Derwent and ISI sources in DiscoveryGate include Derwent Chemistry Resource, Derwent Journal of Synthetic Methods, Derwent World Drug Index, Derwent World Drug Alerts, Index Chemicus and Current Chemical Reactions. When researchers locate compounds in a Derwent or ISI database, they can link to DiscoveryGate, which indexes more than 11 million structures and provides easy links to access associated reactions and over 200 million facts from an impressive range of databases.
ACD/Name to Structure enables chemists to generate chemical structure representations from textual- input names of general organic and biochemical compounds. This is a brand new feature on ChemWeb.com. ACD/Name can generate names for almost any organic compound according to IUPAC nomenclature rules. It can handle large and complex structures including polycyclic and bridged systems and can support stereochemical naming. It also allows the user to customise preferences for name generation, for example to account for or to ignore stereochemistry (www.chemweb.com/tools/acdlabs-name).
The Accord Enterprise Informatics suite is intended for the storage and management of corporate chemical, biological screening, and inventory data within life science organisations. The suite is scheduled to be commercially available in mid-September 2002 and forms the first set of integrated cheminformatics data management and screening applications to be released within the Discovery Studio family of products.
ChemWeb.com's Free Abstract Search includes Beilstein and Chimica Abstracts Databases and journal abstracts from Elsevier Science, Kluwer and Marcel Dekker. This is the only place on the Web where such a large number of chemistry abstracts can be accessed all at once and free of charge.
1-6 September: 4th European Computational Chemistry Conference (EUCO-CC4), Università di Perugia, La Cittadella, Assisi, Italy. Contact: Antonio Laganà, Dipartimento di Chimica, Via Elce di sotto 8, 06123 Perugia, Italy. Tel: +39-0755855515; fax: +39-0755-855606; e-mail: lag@unipg.it; website: www.chm.unipg.it/chimgen/mb/cong/EUCO-CC4/index.html
6-13 September: Euro QSAR 2002- Designing Drugs: Problems and Solutions. 14th European Symposium on Quantitative Structure-Activity Relationships, Bournemouth International Conference Centre, Bournemouth, UK. Website: www.euro-qsar.org/prelim.htm
18-20 September: MDL 2002 Japan Users' Group Meeting, TIME 24 Building, 2-45 Oomi Koto-ku, Tokyo 135-8073, Japan. Contact Keiko Ogita, e-mail: keiko@mdli.com
22-26 September: High Information Content Screening - 8th Annual Conference and Exhibition, Netherlands Congress Centre, The Hague, Netherlands. Contact: Society for Biomolecular Screening, 36 Tamarack Avenue, #348 Danbury, CT 06811, US. Tel: +1 203-743-1336; fax: +1-203-748-7557; e- mail: email@sbsonline.org; website: www.sbsonline.org
October 8: Japanese ACD Users' Meeting, Makuhari, Japan
October 10: Japanese ACD Users' Meeting, Osaka, Japan. Website: www.acdlabs.com/um/
20-23 October: ICIC 2002 (International Chemical Information Conference), Nîmes, France. Programme here. Website: www.infonortics.com/chemical/index.html
23-24 October: ACD's 3rd Annual European Users' Meeting, Obernai, France. Website: www.acdlabs.com/um/eum2002/
2 December: CSA Trust AGM, Linnean Society, Burlington House, Piccadilly, London, and CSA Annual Dinner, Cadogan Hotel, London
3-5 December: Online Information 2002, Olympia, London, UK. Contact Learned Information Europe Ltd, Woodside, Hinksey Hill, Oxford, OX1 5BE, UK. Tel: +44-(0)1865-388000; fax: +44-(0)1865- 736354; website: www.online-information.co.uk.
5-9 February: International Molecular Modelling Conference, Lorne, Australia, held jointly by the Biomolecular Chemistry Division of the Royal Australian Chemical Institute (RACI), the European and US Chapters of the Molecular Graphics and Modelling Society (MGMS), the Australian Molecular Modelling Workshop (MM2003) and the Medicinal Chemistry project of the Federation of Asian Chemical Societies. Conference organisers: C&S Conference and Incentive Management, 45A High Street, Glen Iris, Victoria 3146. Contact: Kylie Kalasim, tel: +61-3-9886-9200; fax: +61-3-9886-9300; e-mail: KylieKalasim@cscim.com. Website: www.chem.csiro.au/raci/biomolecular
23-27 March: 225th American Chemical Society National Meeting, Ernest N. Morial Convention Ctr., New Orleans. Contact ACS Meetings, 1155 16th St., N.W., Washington, D.C. 20036-4899, USA. Tel: 1-800-27- 5558, fax +1-(202)-872-6128, e-mail: natlmtgs@acs.org
10-15 August: Chemistry at the Interfaces, 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa, Canada. Contact 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, National Research Council Canada, Conference Services Office, Building M-19, Montreal Road, Ottawa, Ontario, K1A 0R6, Canada. Tel: +1-(613)-993-0414; fax: +1-(613)- 993-7250; e-mail: iupac2003@nrc.ca; website: www.nrc.ca/confserv/iupac2003/
7-11 September: 226th American Chemical Society National Meeting, New York. Contact details as for March meeting September: Chemistry and the Internet - ChemInt 2003, Georgetown University, Washington, DC, USA. Contact info@chemint.com; website www.chemint.com
Robert James Wood, C.Chem., MRSC, information analyst, Glaxo SmithKline, Tonbridge, Kent, died on 6 January 2002, aged 55.
Mike O'Hara died on March 5 2002, and an obituary appears below.
Jongkwon Rhee has been appointed Business Development Manager for Derwent Information in South Korea. Jongkwon Rhee was previously with Elsevier Science as Sales and Operations Manager, and with Swets Blackwell as Country Manager for Korea.
ACD has appointed Jorge Manrique as Director of Enterprise Business Development. Prior to joining ACD, Jorge worked at CambridgeSoft as Director of Major Accounts and Beilstein Information as Director of Marketing.
BCI has appointed Matt Wright and Tony Cook as directors. Matt worked for MDL Information Systems Inc. and for IDBS, and for two web-development companies. One of the founders of Synopsys Scientific Systems Ltd. in Leeds, UK (now part of Accelrys Inc.) Tony Cook previously worked for Orac Ltd.
Dan Thomas joined BCI in March 2002, having previously worked as a developer for Accelrys Inc. in Leeds, UK. Dan is working on the development of reaction/precursor-based input of Markush structures representing combinatorial libraries, using the Accord SDK which he helped to develop.
Accelrys Inc. has opened a new European headquarters in Cambridge, England. The headquarters will be the base for Accelrys' European operations, and will provide services, support and training to its UK and European customers: Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN; tel 01223 228500; fax 01223 228501.
Born in 1940 in Hamilton, Ohio, Mike received a B.A. degree in Chemistry and an M.Sc. degree from Miami University, Oxford, Ohio. While working as a graduate student at the Ohio State University, he started his professional career in chemical information as an editor in the organic index editing department at Chemical Abstracts Service (CAS), first as a summer student in 1967, and then on a permanent basis. At CAS, he eventually became involved in user training and system development. He was an active member of a team responsible for the development and introduction of CAS ONLINE.
In 1981, he joined the newly formed Questel, Inc., and as vice-president was responsible for marketing, training, and customer support for the DARC system in the U.S.
In 1991, Mike established his own consulting firm, O'Hara Consulting, Inc., in Washington, D.C., renamed in 1999 Millennium Information Services, specialising in technical information requirements for chemical and pharmaceutical firms and in providing structure access to the world's chemical patents. Mike was the U.S. representative for INPI (Institut National de la Propriete Industrielle) and provided North American support and training for MMS (Merged Markush Service) database.
Mike was an active member of leading professional organisations such as the American Chemical Society (ACS) Division of Chemical Information (CINF) and the Patent Information Users Group (PIUG). Over the years he held important positions in both organisations and contributed enormously to their development and efficient operation. Mike was a member of CINF for over 25 years, served on the CINF Program Committee, organised several symposia at the ACS National Meetings, was a Business Manager for the Chemical Information Bulletin, and served on the CINF Membership Committee, of which he was also the chair. It is in this area that his contributions to CINF were the greatest, primarily in providing more service and more benefits to the CINF members.
His expertise in the online information area with special emphasis on chemical and patent information retrieval systems was internationally recognised. He provided unique experience in the chemical structure information systems, since he was actively involved in the introduction of three of the major chemical structure search systems: CAS ONLINE, Generic DARC and Markush DARC.
Adapted from CINF E-News with thanks to Dr W. Val Metanomski, Archivist/Historian, ACS Division of Chemical Information