March 1999 - chemweb - imperial.ac.uk

ComSpec3D - URL
by Frank Oellien 31 Mar '99

31 Mar '99

Sorry I have forgotten the URL http://www2.ccc.uni-erlangen.de/services/vrmlvib/index.html -- Frank Oellien Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 email: franko(a)ccc.chemie.uni-erlangen.de WWW : http://www2.ccc.uni-erlangen.de/people/Frank_Oellien/ http://www2.ccc.uni-erlangen.de/projects/ChemVis/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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COMSPEC3D
by Frank Oellien 31 Mar '99

31 Mar '99

Hello, we have released our new Web-Service 'ComSpec3D'. ComSpec3D is an online service for the calculation and visualization of Infrared and Raman spectra and corresponding normal modes. ComSpec3D stands for Computed Spectral Data 3D-Visualization applet. The service will visualize 2D IR/Raman spectra and the 3D animated VRML scenes of the corresponding normal modes of any reseonable structure you create. Best regards -- Frank Oellien Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 email: franko(a)ccc.chemie.uni-erlangen.de WWW : http://www2.ccc.uni-erlangen.de/people/Frank_Oellien/ http://www2.ccc.uni-erlangen.de/projects/ChemVis/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - April
by Paul May 31 Mar '99

31 Mar '99

April's MOTM is a potential new anti-cancer drug called Staurosporine. It has been written by Clive Walker of the Novartis Horsham Research Centre, and versions are available in HTML and Chime format from HTML: http://freespace.virgin.net/clive.walker1/staurosporine/staurosporine2.html CHIME: http://freespace.virgin.net/clive.walker1/staurosporine/staurosporine.html MOTM Home: http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm Regards, ------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> "Who would have thought learning to read & write would come in handy someday" Homer Simpson ------------------------------------------------------------------------- chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Warr Zone
by Dr. Wendy A. Warr 31 Mar '99

31 Mar '99

Apologies for multiple postings. Judging from comments I received at the ACS Meeting last week, very few people realize that in January 1999 Warr Zone moved to http://www.warr.com. Headings from the latest Warr Zone are: Hewlett Packard Announces Split Full Text of Patents Through Espacenet Medical Information on the Internet Sagian Introduces SAMI NT Deal between IRORI and Ontogen Universal Language System for Internet Forecast for World's Chemical Markets News from the European Information Industry Do take a look. Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MDL REACHES MILESTONE WITH OVER 1 MILLION STRUCTURES IN AVAILABLE CHEMICALS DIRECTORY-SC
by Dori Luzbetak 23 Mar '99

23 Mar '99

News Release CONTACTS: Céline Fleur MDL Information Systems, Inc. (510) 895-1313 ext. 1285 cfleur(a)mdli.com http://www.mdli.com European mirror site: http://www.mdli.co.uk SPRING ACS: MDL INFORMATION SYSTEMS, INC. REACHES DATABASE MILESTONE WITH OVER 1 MILLION STRUCTURES NOW IN AVAILABLE CHEMICALS DIRECTORY-SCREENING COMPOUNDS --MDL Continues Its Customer Commitment to Grow Database-- SAN LEANDRO, California--March 22, 1999--MDL Information Systems, Inc., the recognized leader in discovery informatics for the life science and chemical industries, reached a major milestone with its quarterly release of Available Chemicals Directory-Screening Compounds (ACD-SC), bringing the total to over 1 million structures contained in the database. A complementary database to MDL's Available Chemicals Directory (ACD), ACD-SC now contains 31 sample collections offered by 22 vendors, specifically designed to meet the size and diversity demands of high-throughput screening programs. Since its initial release in early 1997, ACD-SC content and the number of collections have more than doubled. During Spring ACS '99, MDL will demonstrate ACD-SC, and show how it supports the discovery workflow, from March 22-24, at the Anaheim Convention Center, Booth 819 in Anaheim, California. MDL ensures that structural representations in the ACD-SC database are consistent among suppliers, so that chemists' queries yield comprehensive results. Researchers can search the database by structure, name, molecular formula, molecular weight, and suppliers to assess diversity and locate compounds of interest. "Our customers have requested an easy-to-use, comprehensive solution to the difficult problem of locating unique compounds in a timely way for their high-throughput screening (HTS) programs," states Phil McHale, MDL vice president of product marketing. "We've responded by consolidating the variety of HTS supplier data into a unified, consistent, easy-to-access database." In addition to locating screening compounds, scientists can automatically compile lists of supplier ID numbers for candidate compounds to facilitate ordering. McHale comments, "Now with ACD-SC, scientists can get on with research instead of locating, preprocessing, registering, and ordering compounds." Charles Sullivan, product manager for chemical sourcing products reports that "The growth of ACD-SC reflects more than the addition of new suppliers. ACD-SC archives information on chemical libraries that a company claims it can synthesize, as well as those compounds that are ready-made." This differs from other supplier databases, such as ACD, which deal specifically with compounds that a supplier keeps on hand. Sullivan continues, "By offering access to supplier services as well as to traditional, off-the-shelf chemicals, ACD-SC enables scientists to build more diverse chemical libraries." This milestone release includes two suppliers--Ambinter SARL and Labotest--that MDL customers specifically requested, in addition to Contact Service Company, Florida Center for Heterocyclic Compounds, Institute of Molecular Biology & Genetics, Interbioscreen, Molecular Diversity Preservation International, RBI, SPECS & BioSPECS B.V., Timtec, Inc. Ukranian State Chemical Technology University, and Zelinsky Institute, Inc. They join the 10 original ACD-SC suppliers: AsInEx, Bionet, ChemBridge, ChemStar, ComGenex, Maybridge Chemical Company, Microsource Discovery Systems, Oak Samples Trading, Ltd., Sigma-Aldrich Library of Rare Chemicals Structure Index, and Scientific Exchange, Inc. ACD-SC Access Customers can access ACD-SC from ISIS and MDL's solution for combinatorial chemistry, Central Library. About MDL MDL Information Systems, Inc. is the recognized leader in discovery informatics for the life science and chemical industries. MDL's software, content, and services provide the enterprise framework for identifying successful new products. MDL Information Systems, Inc. is a wholly owned subsidiary of Elsevier Science, Inc. has offices worldwide with headquarters in San Leandro, California. ### MDL is a registered trademark and Available Chemicals Directory, Central Library, and ISIS are trademarks of MDL Information Systems, Inc. All other product names may be trademarks or registered trademarks of their respective holders. Dori Luzbetak Web Communications Manager Marketing Communications MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (510) 895-1313 x1652 (510) 614-3608 - FAX dori(a)mdli.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MDL ANNOUNCES LITLINK/PRO SERVER FOR CUSTOMIZABLE ACCESS TO LITER ATURE
by Dori Luzbetak 23 Mar '99

23 Mar '99

News Release CONTACTS: Céline Fleur MDL Information Systems, Inc. (510) 895-1313 ext. 1285 cfleur(a)mdli.com http://www.mdli.com European mirror site: http://www.mdli.co.uk SPRING ACS: MDL INFORMATION SYSTEMS, INC. ANNOUNCES LITLINK/PRO SERVER FOR CUSTOMIZABLE ACCESS TO VIRTUALLY ANY INTERNET OR INTRANET LITERATURE SITE --One-Click Document Access from Most Windows or Web Applications-- SAN LEANDRO, California--March 22, 1999--MDL Information Systems, Inc., the recognized leader in discovery informatics for the life science and chemical industries, today introduced LitLink/Pro Server, a customizable electronic article broker enabling chemists one-click access to scientific literature cited in virtually any Internet or intranet literature site. LitLink/Pro Server, the customizable superset of LitLink/Standard Server released by MDL in December, 1998, is available through MDL Consulting. During Spring ACS '99, MDL will demonstrate LitLink/Pro Server, and show how it integrates with other MDL products to support the discovery workflow, from March 22-24, at the Anaheim Convention Center, Booth 819. LitLink/Pro Server provides tools for linking citations in any Web or windows application to any literature site, which means that customers can create custom Internet or intranet sites to access primary literature including journal articles, patents, and internal research documents. LitLink/Pro Server delivers articles to an organization's Web browser as HTML or PDF image files, or by email or fax through document delivery services. "Time to market is crucial for today's discovery programs; our customers want to spend more time on scientific aspects of the discovery process, and less time tracking down journal articles," states Douglas Hounshell, vice president, MDL/Elsevier Projects. "LitLink/Pro Server is an important breakthrough because it facilitates sharing original research among scientists within an organization." Hounshell continues, "Direct delivery of scientific articles to the desktop means that scientists can browse the current literature to further their research efforts. LitLink/Pro Server enhances the way scientists can use information." LitLink/Pro Server works with virtually any intranet document site and has the capability to email requests to commercial document order systems. The articles are available electronically from Elsevier Science (ScienceDirect or ScienceDirect OnSite), the American Chemical Society, the Royal Society of Chemistry, ChemWeb.com (for Beilstein abstracts), Swets & Zeitlinger B.V. (SwetsNet.com) and others as they become available. For those articles not available electronically, LitLink/Pro Server can generate a request for document delivery, typically by email or fax. An individual user can configure LitLink/Pro Server to present all sources, or just selected sources for obtaining an article. Major chemistry journals available through LitLink/Pro Server include Tetrahedron, Tetrahedron Letters, Tetrahedron Asymmetry, Bioorganic & Medicinal Chemistry Letters, Journal of Organic Chemistry, Journal of the American Chemical Society, Chemical Communications, and J.C.S. Perkin Transactions 1. About MDL MDL Information Systems, Inc. is the recognized leader in discovery informatics for the life science and chemical industries. MDL's software, content, and services provide the enterprise framework for identifying successful new products. A wholly owned subsidiary of Elsevier Science, MDL has offices worldwide with headquarters in San Leandro, California. ### MDL is a registered trademark and LitLink is a trademark of MDL Information Systems, Inc. ScienceDirect and ScienceDirect OnSite are trademarks of Elsevier Science. All other product names may be trademarks or registered trademarks of their respective holders. Dori Luzbetak Web Communications Manager Marketing Communications MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (510) 895-1313 x1652 (510) 614-3608 - FAX dori(a)mdli.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MDL INFORMATION SYSTEMS, INC. INSTALLS LITLINK/PRO SERVER ON CHEM WEB.COM
by Dori Luzbetak 23 Mar '99

23 Mar '99

News Release CONTACTS: Céline Fleur MDL Information Systems, Inc. (510) 895-1313 ext. 1285 cfleur(a)mdli.com http://www.mdli.com European mirror site: http://www.mdli.co.uk SPRING ACS: MDL INFORMATION SYSTEMS, INC. INSTALLS LITLINK/PRO SERVER ON CHEMWEB.COM --One-Click Access to Scientific Journals Offered to Internet Chemical Community-- SAN LEANDRO, California--March 22, 1999--MDL Information Systems, Inc., the recognized leader in discovery informatics for the life science and chemical industries, today announced the use of LitLink/Pro Server on ChemWeb.com, the online club from Elsevier Science for the Internet chemical community. ChemWeb, Inc. will enhance scientific applications on ChemWeb.com by using LitLink/Pro Server to provide scientists with one-click access to original literature, journal articles, patents and abstracts. During Spring ACS '99, MDL will demonstrate LitLink/Pro Server, and show how it integrates with other MDL products to support the discovery workflow, from March 22-24, at the Anaheim Convention Center, Booth 819. ChemWeb, Inc. will also demonstrate LitLink/Pro Server at ACS in Booth 1349. LitLink/Pro Server provides tools for linking citations in any Web or MS Windows application to any literature site, enabling customers to modify those applications to access most Internet or intranet sites storing primary literature. Articles are available electronically from Elsevier Science, (ScienceDirect or ScienceDirect OnSite), ChemWeb.com (for Beilstein Abstracts), the American Chemical Society, the Royal Society of Chemistry, Swets & Zeitlinger B.V. (SwetsNet.com) and other publishers as they become available. LitLink/Pro Server generates and posts the citation in the appropriate query format for a given literature site. The requested document is then delivered to the scientist's desktop in a new Netscape Navigator or Microsoft Internet Explorer window. For those articles not available electronically, LitLink/Pro Server generates an email request for document delivery. "LitLink unlocks the potential of electronic literature," said MDL's Steve Young, group manager, MDL/Elsevier Projects. "For the highly competitive chemical and pharmaceutical industries, fast access to preparative and proprietary information often means the difference between success and failure. LitLink will help ensure success by providing immediate access to scientific information found in the primary literature. The key advantage of LitLink/Pro Server is that it enables our customers like ChemWeb, Inc. to LitLink-enable any of their applications and create links to additional publishers and other specialized services." Bill Town, ChemWeb, Inc.'s Director of Operations, states, "The use of LitLink/Pro technology from our sister company, MDL Information Systems, Inc., is a major step forward toward meeting chemists' needs for a one-stop resource of chemical information. We are delighted to provide the users of ChemWeb.com with LitLink access to ScienceDirect, the American Chemical Society, the Royal Society of Chemistry, and SwetsNet.com, plus additional publishers through the ChemWeb.com site. Chemists need fast access to the primary literature regardless of where articles reside." About ChemWeb, Inc. ChemWeb.com was developed as a joint venture between MDL Information Systems, Inc. and the Current Science Group. ChemWeb, Inc. produces the online "club" for the world's chemistry researchers, ChemWeb.com, which delivers complete information resources for chemical research and communication via the World Wide Web. It is the first commercial Web service to combine electronic publishing, databases, journals, and scientific forums, along with informatics technologies for structure-based searching, high-speed text retrieval, and manipulation of "live" molecular structures. ChemWeb, Inc. is a wholly owned subsidiary of Elsevier Science. About MDL MDL Information Systems, Inc. is the recognized leader in discovery informatics for the life science and chemical industries. MDL's software, content, and services provide the enterprise framework for identifying successful new products. A wholly owned subsidiary of Elsevier Science, MDL has offices worldwide with headquarters in San Leandro, California. ### MDL is a registered trademark and LitLink is a trademark of MDL Information Systems, Inc. ChemWeb.com, ScienceDirect, and ScienceDirect OnSite are trademarks of Elsevier Science. Microsoft is a registered trademark of the Microsoft Corporation. All other product names may be trademarks or registered trademarks of their respective holders. Dori Luzbetak Web Communications Manager Marketing Communications MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (510) 895-1313 x1652 (510) 614-3608 - FAX dori(a)mdli.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MDL UNITES INDUSTRY-LEADING SOFTWARE WITH WORLD'S LARGEST ORGANIC CHEMISTRY DATABASE
by Dori Luzbetak 23 Mar '99

23 Mar '99

News Release CONTACT: Corbin Collins MDL Information Systems, Inc. (510) 895-1313, ext. 1371 corbin(a)mdli.com http://www.mdli.com European mirror site: http://www.mdli.co.uk SPRING ACS: MDL UNITES INDUSTRY-LEADING SCIENTIFIC SOFTWARE WITH WORLD'S LARGEST ORGANIC CHEMISTRY DATABASE --The ISIS Beilstein Interface Provides Familiar ISIS Access to Beilstein's Structure, Reaction, and Data Repository-- SAN LEANDRO, California--March 22, 1999--MDL Information Systems, Inc. now offers scientists who appreciate the flexible, intuitive capabilities of the industry-leading Integrated Scientific Information System (ISIS) the same ISIS access to the Beilstein Database. The ISIS Beilstein Interface enables researchers to use most ISIS search options--as well as Beilstein-specific capabilities--to query and retrieve chemical structures and data from the world's most comprehensive source in organic chemistry. Anyone familiar with ISIS for searching MDL or proprietary databases can use the application without significant retraining. For companies with existing ISIS/Host installations, the ISIS Beilstein Interface is easy to install and administer. The ISIS system communicates with the database via a new gateway based on the protocols of CrossFire 4.0, Beilstein's native search engine. MDL will demonstrate the ISIS Beilstein Interface at the meeting of the American Chemical Society, March 22-24, booth 819, Anaheim Convention Center. "I'm very pleased with the introduction of this product," said Dr. Alexander Lawson, director of research and development, Beilstein Informationssysteme GmbH (BIS). "The ISIS Beilstein Interface significantly extends the capabilities of one of the world's most comprehensive chemistry databases, enhancing the value of ISIS and Beilstein alike." "The ISIS Beilstein Interface is an example of the kind the synergy we expect to achieve with BIS and other subsidiaries of our parent company, Elsevier Science," said Patricia Rougeau, president and chief executive officer of MDL. "With the ISIS Beilstein Interface, many MDL customers who appreciate ISIS' power, flexibility, and ease-of-use can take full advantage of the enormous Beilstein resource." Options for Remote Access The ISIS Beilstein Interface supports most ISIS queries-molecule searches, reaction searches, text and property searches, combined substructure and data searches-and several Beilstein-specific capabilities. Users can conduct searches across a corporate client/server network or via the Internet. Corporate access on an in-house system requires that organizations store all server components of the ISIS Beilstein Interface on a corporate server or servers (the CrossFire search engine and Beilstein database can be installed on one server, the ISIS Beilstein Gateway on another). For Internet access, companies simply install the ISIS Beilstein Gateway on a corporate server and subscribe to CrossFire Direct Service, which operates with a backup system to ensure reliability and which saves a company the work of installing and maintaining CrossFire and the Beilstein Database. About the Beilstein Database Beilstein's chronological index dates from 1771, and contains over 7.5 million compounds, 10 million reactions, and 30 million associated physical, chemical, and biological property records that can be accessed through 300 data fields, 250 keyword fields, and 80 numeric physical property fields. Beilstein contains three primary data types. The substance domain stores structural information, including chemical, physical, and biological properties, preparative methods, chemical behavior,and literature references. The reaction domain offers more details on the preparation of substances and reaction attributes such as reaction centers, bond fates, and atom-atom mapping. The citation domain contains citations, abstracts, and titles related to entries in the substance and reaction domains. About ISIS The ISIS family of products provides an information management architecture that supports the registration, management, retrieval, display, and analysis of all types of scientific information. ISIS/Host is the foundation server system. ISIS/Draw is a desktop chemical drawing program used to create chemical presentation graphics or compose database queries. ISIS/Base is a desktop database management system that provides the capability to store, search, and display chemical structures and associated data with customizable forms. About the Companies MDL Information Systems, Inc. is the recognized leader in discovery informatics for the life science and chemical industries. MDL software, content, and services provide the enterprise framework for identifying successful new products. A wholly owned subsidiary of Elsevier Science, MDL has offices worldwide with headquarters in San Leandro, California. Beilstein Informationssysteme GmbH, based in Frankfurt, Germany, and Beilstein Information Systems Inc., with offices in San Leandro, California, are the developers of the CrossFire System, the world's leading authority on organic chemical information, and AutoNom, a program for automatically generating IUPAC names from graphic structures. BIS is a wholly owned subsidiary of Elsevier Science. ### MDL is a registered trademark and ISIS is a trademark of MDL Information Systems, Inc. AutoNom, CrossFire, and CrossFire Direct are trademarks of Beilstein Informationssysteme GmbH. Beilstein Data by Beilstein Institut fuer Literatur der Organischen Chemie licensed to Beilstein Chemiedaten & Software GmbH and Beilstein Informationssysteme GmbH. Microsoft is a registered trademark of the Microsoft Corporation. All other product names may be trademarks or registered trademarks of their respective holders. Dori Luzbetak Web Communications Manager Marketing Communications MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (510) 895-1313 x1652 (510) 614-3608 - FAX dori(a)mdli.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Beilstein Announces new Managing Director
by Yvonne Schickel 23 Mar '99

23 Mar '99

PRESS RELEASE (22nd March, 1999) Beilstein Informationssysteme GmbH Yvonne Schickel (phone: +49-69-5050 4240; e-mail: yschickel(a)beilstein.com) For Immediate Release Beilstein Informationssysteme Announces new Managing Director Frankfurt, Germany --- Beilstein Informationssysteme GmbH (BIS), a wholly owned subsidiary of Elsevier Science, today announced the appointment of Eduard Cohen to the post of Managing Director effective April 1st. Having worked for several years in the pharmaceutical industry and then later within the Reed Elsevier Group at various senior management positions, Eduard Cohen brings a wealth of experience and knowledge of the industry to Beilstein. I am delighted to be able to contribute to the continued success of Beilstein, provide a bridge to Elsevier Science and work within the MDL organisation. Our goal is to further enable scientists with the technology required to assist in the research process. The first joint projects between the three groups are already emerging, and these projects and others will accelerate our customers research processes and contribute strongly to their decision making", says Cohen. As arranged after the acquisition by Elsevier Science in January 1998, BIS will continue to be operated by MDL Information Systems, Inc. (MDL) which is a wholly owned subsidiary of Elsevier Science. Esther Allen, the previous Managing Director who lead the company during the transition period, has ensured a smooth hand-over to Eduard Cohen. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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MDL INTRODUCES CHESHIRE FOR ISIS
by Dori Luzbetak 18 Mar '99

18 Mar '99

CONTACT: Corbin Collins MDL Information Systems, Inc. (510) 895-1313, ext. 1371 corbin(a)mdli.com http://www.mdli.com European mirror site: http://www.mdli.co.uk MDL INTRODUCES CHESHIRE FOR ISIS, A CHEMICAL INTERPRETATION ENVIRONMENT FOR INDUSTRY-LEADING ISIS --Companies Can Create Cheminformatics Business Rules, Automate the Analysis and Manipulation of Large Volumes of Chemical Information-- SAN LEANDRO, California--March 17, 1999--MDL Information Systems, Inc. today introduced Cheshire, a sophisticated chemical representation component that tightly integrates a powerful chemical scripting language into the industry-standard ISIS (Integrated Scientific Information System) framework. Cheshire provides a software development environment for building abstract and complex business rules that automate the analysis and interpretation of chemical structures and that calculate chemical information from chemical structures. The system is designed for chemical registration, data mining, property prediction, and sophisticated chemical representation controls within custom cheminformatics applications. Cheshire runs on both client and server platforms within the ISIS family of products, and is portable to future MDL architectures. MDL will demonstrate Cheshire at the meeting of the American Chemical Society, March 22-24, booth 819, Anaheim Convention Center. Cheshire includes Cheshire Studio, an interactive prototyping environment that developers can use to build, edit, and run scripts executed by the Cheshire runtime environment, the workhorse of the Cheshire system. The Cheshire runtime environment is exposed to users and developers directly through several programs in the ISIS family of products--ISIS/Base, ISIS/Object Library, ISIS for Microsoft Excel, ISIS/Host Application Program Interface (API), ISIS Procedural Language (PL), and Chemscape. This accessibility allows Cheshire to plug-and-play with existing discovery systems and support the breadth of scientific applications used within the pharmaceutical, chemical, and biotech industries. Cheshire enables high-level functions that can operate on entire collections of atoms and bonds, not just individual atoms and bonds. For the developer, this high-level abstraction makes the scripting language intuitive and easy to program. For the end user, the abstraction enables high-level operations such as exploring molecular fingerprints to aid in structure-activity relationship studies. Cheshire's scripting language is modeled on Javascript, allowing the use of familiar programming constructs such as objects, methods, and properties. Cheshire comes standard with a library of sample scripts, including a part of the chemical representation conversion rules MDL uses when building databases such as the Available Chemicals Directory. The system also comes with valuable example utilities, including an ISIS/Base add-in that provides scientists working in ISIS/Base off-the-shelf access to Cheshire capabilities. Users can extend ISIS/Base immediately with a sophisticated chemical interpretation component to calculate physicochemical data from structures, which helps scientists analyze chemical structures that would otherwise require tedious manual inspection. "In our view, Cheshire is based on a set of abstract concepts including 'collections' and 'mappings' within an object-oriented framework," said Dr Upali Bandara, business analyst, ZDW Scientific Information, BASF Aktiengesellschaft. "The combination of these concepts with the rich dictionary of basic operations allows Cheshire to cover all the business rules we need in the process of structure registration. The Cheshire Studio will help us to do the programming and testing in a remarkably efficient way." "Cheshire fits into multiple discovery environments where different scientists and programmers can use it to automate tasks related to in-depth chemical structure processing in numerous ways," said Rudy Potenzone, senior vice president of product development at MDL. "The system's robust chemical intelligence and its sophisticated methods for analyzing and interpreting chemistry not only enhance core ISIS products but interoperate easily in a variety of ways with other MDL systems. We designed Cheshire to help research organizations build a comprehensive and integrated discovery informatics framework." The ISIS Family and Complementary Systems For the past seven years, ISIS solutions have provided an information management architecture that supports the registration, retrieval, display, and analysis of all types of scientific information. Pharmaceutical, biotech, agrochemical, and chemical industries worldwide use ISIS applications, which support compound-discovery research and development. Cheshire works with * ISIS/Draw, a chemically intelligent drawing program * ISIS/Base, a forms-based desktop database management system and/or client for querying and accessing corporate data sources through ISIS/Host * ISIS/Object Library, an OLE interface to ISIS on the client * ISIS/Host API, a programmable interface to the ISIS/Host integration engine on the server * ISIS/PL, a programming language within ISIS on the client and the server * ISIS for Microsoft Excel, a data analysis tool that combines the spreadsheet environment of Excel with the chemical structure handling capabilities of ISIS * Chemscape, a Web-based system that provides complete ISIS structure and data searching capabilities from within Web browsers Cheshire also integrates with other MDL products, including * Reagent Selector, MDL's new system for selecting and obtaining reagents * Central Library, MDL's solution for combinatorial chemistry * The Spotfire product suite, systems for the interactive visualization of large data sets and chemical structures About MDL MDL Information Systems, Inc. is the recognized leader in discovery informatics for the life science and chemical industries. MDL software, content, and services provide the enterprise framework for identifying successful new products. A wholly owned subsidiary of Elsevier Science, MDL has offices worldwide with headquarters in San Leandro, California. ### Chemscape and MDL are registered trademarks and Available Chemicals Directory, Central Library, Cheshire, ISIS, ISIS/Object Library, and Reagent Selector are trademarks of MDL Information Systems, Inc. Microsoft is a registered trademark of the Microsoft Corporation. Spotfire is a registered trademark of Spotfire, Inc. All other product names may be registered trademarks or trademarks of their respective holders. Dori Luzbetak Web Communications Manager Marketing Communications MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (510) 895-1313 x1652 (510) 614-3608 - FAX dori(a)mdli.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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