Post-Web Chemistry:
Invention, Collaboration and Application

Author's Note: This essay is part of Infonortics Ltd. (http://www.infonortics.com/) annual chemistry conference. In 1999, the conference will be held in October in Annecy, France. The author wants to express his appreciation to the conference organiser for inviting this paper, which will appear in the published Proceedings. Infonortics compiles the Annecy papers in one volume and sells it in print form. For copies, please contact Infonortics Ltd. in Tetbury.

The Chemical Information Ecosystem

The Beilstein, Chemical Abstracts and Wiley VCH databases represent milestones in chemical information. The internet, `machines' like MDL Information Systems Inc.'s Reaction Browser, and potent datasets from Chemical Abstracts have revolutionised how chemists orchestrate chemistry. These constructs allow an expert to create more `new' compounds before lunch than a major firm's research-and-develop laboratory could in a decade.

Most major chemical companies and university research laboratories have access to these digital tools. The more sophisticated operations add dozens of specialised databases, software programs and network services to the everyday array of gear in a computerised chemistry laboratory. Professor Steven Ley, Trinity College, developed an aggressive program at Cambridge University Chemical Laboratory and constructed The Ley Group web server which provides information and a glimpse into the stimulating world of chemistry instruction on the cusp of the new millennium.

The difficult challenge over the next 12 to 24 months is to make the wealth of separate, often stubbornly recalcitrant devices and databases behave in a cohesive way. Each time I ask an audience of graduate students to raise a hand if he or she feels a bit overwhelmed by the variety of digital tools and software in their laboratories. Most hands go up, and I have found the same type of response in corporate environments. It is not simply information overload; it is systemic overload.

The task before chemists and their colleagues in a single organisation is not to add more separate tools to the cornucopia now available. The big job is to create an integrated information ecosystem. Selecting open systems and focusing on technologies that permit easy, seamless information exchange is important. Buying a new widget because it is new is fun, but it may distract chemists and other professionals from getting to the digital Holy Grail - one interface and access to disparate data sets regardless of format.

What I mean by an information ecosystem is a work environment in an organisation or in a person's individual work space that has some what may seem simple characteristics. Consider this list, which is by no means exhaustive:

  • From a single interface, each software program and database have the same controls.
  • When searching for information, a single master or more properly `meta' index allows access to all content to which that user is permitted access.
  • Colleagues, regardless of physical location, may be paged from the workstation so that an electronic dialog in text or voice can be conducted in real time.
  • If information is to be shared - regardless of its format as a table of data, an equation, an image plus text, or the output of an instrument - the information can be displayed on a colleague's workstation in real time.
  • Documents - including patents, the ubiquitous marketing presentation in PowerPoint, and image versions of technical papers - can be located within the organisation. Once located, the document is available for viewing, printing or sharing with one or two mouse clicks.
  • Back-ups of data, documents, images take place automatically. Once backed up, the `owner' of the document can locate it via a secure network location from anywhere in the world.

When I ask professionals affiliated with a commercial enterprise or a major government research organisation to raise a hand if this environment exists today, few raise even a finger, In fact, there is often a 30 cycles per second subvocal grumbling. The internet is popular because it gives one the illusion of an integrated environment. Little wonder that intranets are embracing internet technology at a blistering pace.

Sadly, most of us do not live and work in an information ecosystem. We struggle in a primeval soup, never calm and always wondering when we become unhappy fodder for another crazed creature often saying, "Welcome to the post-web world".

Enterprise Application Integration and Chemistry

The phrase Enterprise Application Integration or EAI is one of those complex nominals that can numb one's mind. The phrase may be new to many, but it contains the germ of what will be an important trend in computing. The idea is a good one: Join separate islands of information and systems. When one needs access to multiple systems, that access is available to those with appropriate access.

The effort involved is significant. Happily, the tools to weld together disparate systems, data and computational services are available but still somewhat crude. The good news is that the basic shape and functions are discernible. Let me give you one example of which most chemists are aware.

ChemWeb: An Internet Integration

The ChemWeb service, shaped significantly by Dr William Town, provides a good touchstone. ChemWeb is an internet service that offers free and for-fee services. The portal or main page, shown on the following page, is cogent and functional:

The ChemWeb site can be evaluated in terms of the six points that characterise an effective information ecosystem. The table below summarises the attributes of ChemWeb for each point:

Ecosystem Ideal

ChemWeb

Single interface to control software and access to database.

 

An internet browser provides a software shell. Specific functions require different software add-ins. There is considerable interface variability.

A master or `meta' index to allow one query to locate pertinent data.

A single index exists to commercial content in the database section of the ChemWeb service. Other content is not accessible from a single query.

Collaboration and one-on-one real time communication supported in text, audio and video.

 

Some collaboration is supported but real-time collaboration is not available at any point in the site.

Normalised data so no conversion is required when accessing a file or software service.

Different file types require that the user download software in order to use the content objects within the service.

Data objects regardless of form are viewable on a workstation.

 

Automatic data conversion occurs if the browser has the appropriate applets and the workstation is appropriately set up.

Data are automatically archived and accessible by their `owner' via a network location at any time.

Although the user of ChemWeb logs in, the user's actions are lost. Some actions are captured within the user's browser. To save certain bits of information, the user must take specific action.

ChemWeb is a solid information service, and it deserves praise for the content, execution and stability of the site. The site will improve over time. The use of structured coding schemes such as the Extensible Markup Language (XML), Java and Java Script, and advanced database schemas will allow ChemWeb to offer a richer, more valuable information experience to its users.

Intranet Integration: How Close Are We?

Now, shift the focus from the public internet when a multi-billion pound enterprise has built a robust, new service, to an intranet. An intranet, as most people understand the term, is the network that links employees and contract workers within an organisation. Intranets in the last 18 months have shifted from proprietary networking systems to internet technology.

Most organisations offer via their intranets, these services:

  • Electronic mail. This is the most heavily used intranet service, and it is the application that has helped change how employees communicate and complete certain types of work regardless of time or geographical location.
  • Access to databases. Many organisations have attempted to `clump' some information into a system that can be accessed using tools from companies such as Verity, Autonomy, PCDocs Fulcrum, Lotus Notes and FileNet among others. Most employees looking for information via the intranet find that they must use a variety of systems. Often databases with complex structures like most chemical and patent databases require separate search syntax and may reside on systems that are kept separate from the other databases on the corporate intranet.
  • Bulletin boards. These message and information exchange systems allow intranet users to browse a list of topics and search for key words. Once a topic is located, the user can read, comment or ignore the item. The basic bulletin board allows messages to be posted.
  • Collaboration tools. Most of the major chemical firms have collaboration tools with Lotus Notes leading the pack. But some collaboration and database services may not be accessible via the internet. Video-conferencing and whiteboarding services are available from a separate set of equipment. Whiteboarding is the term used to describe sharing an electronic file such as a set of data or a drawing of a chemical structure during a video conference. Moving video and live data through a firewall is often a complex problem for many information technology departments. Separate systems are often used to sidestep this issue of live intranet collaboration. Limitations include programming complexity, stability, network systems, security, bandwidth, and infrastructure, among others.
  • Access to the internet. Policies for live access to the internet vary. In secure facilities, additional steps are required to ensure that "owners" of data operate within security envelopes. The types of sites that may be visited, and the procedures for moving data from the public internet into the private intranet, often require precise steps. Seamless, one click access to the public internet may be available from a separate system. Access to trusted secure services via the internet is often accommodated.

What this short summary of functions reveals is that in most organisations, the information ecosystem is not healthy. It may not be practical for two or three research chemists to collaborate via their workstations. In many laboratories, handling three or four simultaneous real time functions may be impossible. How many can simultaneously access technical information, collaborate with colleagues in one of the organisation's laboratories in another geographic region, find the status of a patent filing, or browse spreadsheet data from an experiment conducted two years ago?

Individually, these functions can be handled. Combine them and systems fall over. The stagnant ecosystem has organisms (chemists, actually) working in a type of forced isolation. Even many computing tools exist in isolation. Each tool speeds up a single, specialised task. The overall work process may not be much different from Leonard da Vinci's habit of keeping his papers in a large trunk and hauling it with him when he moved by cart among Florence, Milan and Venice. When something was needed, a manual process of hunting and sorting was necessary. Not much has changed in most chemical laboratories and research facilities. The good news is that high-dimension, databased intranets are coming to organisations with increasing momentum. Even better news lies ahead: these intranets will use internet technology so linking groups becomes somewhat easier.

The Building Thunderheads

If Zeus were around, perhaps he would hurl a thunderbolt that would fuse the atomic processes that bedevil professionals into one cohesive mass. One question my consulting teams are asked is, "Are there viable solutions to the extreme fragmentation of systems, data and network services?" Yes, there are solutions. Consider these developments in just three unrelated computing `arenas':

1. Many systems work like one: Java, XML and CML

It must be admitted: databases are not inherently exciting. Of the major applications, a database lurks like valence, necessary but not grabbing the spotlight. The goal of having a single meta-index for all the content in an organisation is difficult to achieve for three reasons:

  • Some of the data are extremely abstract and cannot be rendered in words. The information about the mathematical formula or the chemical structure must be added by a person who knows the work and the symbols. Traditional flat file and relational databases do not do a good job of handling a representation of a formula or any non-text object and the pieces of information needed to explain that object in some type of meaningful context. What is missing is information about information or what today's information technology mavens call `meta-data'.
  • The versions of the object carry important information about the context in which the object resides. Pundits at management consulting firms use the phrase `knowledge management' as a mantra to mesmerise some people into forgetting that the change between versions of a chemical structure embodies information about a research process. Introductory chemistry classes capture bored students with tales of the chemist who set out to solve a major industrial problem and whipped up explosives. The problem may be stated in this way, "How can information about the deltas in versions of non-text objects be represented, stored and made accessible in a commercial setting?"
  • The information necessary to provide these context rich, meta-indexes may not be available until some period of time after the information object was created. The formula that failed as a glue became the foundation for Minnesota Mining & Manufacturing's sticky notes. The information that made the leap from laboratory failure to commercial success is important to 3M, but it is probably not apparent from the data in the company's various databases. Getting the `Eureka' out of the databases, however, holds the key to certain types of innovation. It is a difficult problem in information science, this finding the `Eureka'.

Addressing all of these points in a single system in a timely, economical manner is a difficult "information problem". Until recently, it was a very, very tough database problem.

Most people know the names of the big three database producers: Oracle, IBM DB2 and SQL Server. But the innovation in databases are not often found in these manufacturers of the Volvo truck. Innovation comes from some of the companies that are below the radar screens of some popular computing journals and the software licensing experts in major pharmaceutical companies. Databases that talk with one another are becoming an increasingly `doable' engineering job.1 There are many exciting products in the market. For our purposes, two examples will help explain where database technology is headed.

Front 1: thinWEB Is Java on Steroids

Consider thinWEB.com.2 This company has developed a suite of technology to allow extremely rapid access to mainstream databases such as Oracle. thinWEB provides Java tools that allow a developer to pull together information from a range of sources, manipulate it on the user's workstation, and display the results about 35 times faster than other Java systems. The thinWEB technology is used by Sun Microsystems, IBM, Microsoft, New Atlanta Communications and Igate technologies.

What is the benefit of the thinWEB technology? The use of Java as a server side and a client side tool is an important step in the maturation of the language. Organisations can develop complete applications using Java to perform the middleware or `glue' functions. Other technologies play an important role in this aspect of database technology, specifically, XML, Java script (a separate type of scripting language from Java), perl and tcl (Tool Control Language) among others. Putting this string of jargon into more straightforward terms, consider these applications:

  • Developers can leave legacy systems alone. A developer can take information from the legacy system, manipulate, deliver it to the client desktop, and perform intelligent operations for the user. As most senior managers are discovering, information on legacy systems will continue to be a thorny problem. Cost and complexity make it difficult to shift to one new database, regardless of its upside benefits. In many large organisations, there are systems running on high-end systems from such companies as Unisys, Hewlett-Packard, IBM and Compaq / Digital Equipment / Tandem. With staff turnover, in some organizations no information technology professional is on staff to recode the business logic in legacy systems.
  • Remote access to separate, distributed systems is now feasible in certain situations. With tools like thinWEB or Bums new suite of Java-centric database software, chemists can gain access via a browser to different information resources stored on different systems in different geographic locations. At this time, the implementation of such systems is resource intensive, but the new database systems and tools make this type of access possible, not a demonstration in a university computing department's research laboratory.
  • Programmers can develop software that uses a language that promises to be the new millennium's COBOL. With a pool of programmers able to use this language, modifications and extensions to systems constructed with this approach to middleware promise to be less restrictive than the legacy systems with which we work.

Front 2: Flexible, XML- and Object-Centric Database Architectures

Ardent Software has developed extended relational database technology.3 The approach taken by this company is not a cure-all, but it does allow different types of data to be placed in a database structure. The approach is a `database of databases' or a series of `nested databases'. The structure accommodates the meta-indexes that are essential to finding and making sense out of certain data types. From its inception, Ardent's database was designed to support extended relations. Conversion of any of the "big three" databases to an extended structure will, Ardent believes, necessitate complete restructuring and rewriting of most of the modules in those engines. The company's UniVerse products support XML, Java, and other modern programming languages.

What are the benefits of an advanced relational database that can handle objects and speak XML? There are three:

  • Standard Structured Query Language works in the Ardent database. This means that creating programs, embedding those programs and assembling complex `reports' is comparatively easy. With `drivers' or translators, SQL queries can be passed against tables created in different database systems. There are Java-enabled query engines that add even more flexibility to manipulating and storing data of different types in useful ways.
  • Added-value representations like the meta-data necessary to make sense of non-text objects can be accommodated. It is not only possible to have data of different types in a database. Meta-data and information about the meta-data can be plonked square into the middle of the datasets. From these rich, structured databases flow streams of information that behave in highly intelligent ways when required.
  • The ability of an extended relational database to nest data allows object relations to be stored directly, without resorting to explicit relationship relation tables. This approach reduces the overhead associated with handling complex data structures in traditional standard relational databases. Even though the price of data storage is dropping, nothing pleases a user more than blindingly fast systems. The new databases promise faster response time which can be given a turbo-boost by clever index schemes, caching and other technical sleights of hand.

Ardent technologists believe that the combination of these capabilities provides a means of easily storing methods within the database and relating them to their objects: search, retrieval, automating functions and adding `intelligence' to information warehouse functions. Ardent's customers today, include PariBas, CEA and Korean Information Patent Office.

Ardent speaks and understands XML as does thinWEB. Do XML and new database architectures have direct relationship with chemistry? Although XML is a comparatively new information `type', the Chemical Markup Language has been developed to handle chemical information. Information about CML is available from the Open Molecule Foundation.4 The principal advantage of this variant of XML is that it standardises the XML `tags' and supports some of the special requirements of chemical data that would otherwise have to be hand-coded in XML. The Jumbo browser on the following page allows the user to render the representation of a molecule. A click on the data hierarchy allows the user to jump to other information in the dataset. The Jumbo tool is available from the OMF.

The implication of database access and XML / CXL is that multi-object interactions are more easily implemented. The result can be richer pages.

Front 3: The Pervasive Network

In the last year, the sales of PDAs or Personal Digital Assistants, handheld computers, and ultralight notebooks soared. Several companies have introduced electronic mail appliances which will retail in the United States for about $100.

The idea behind all of these devices is that internet connectivity, like access to designer bottled water, should be everywhere. A quick glance at the chart below shows that an internet dial tone will come first to the United States, Japan and Europe will come as no surprise. These data come from the US Department of Commerce, so the number of internet users is about 40 percent below the estimates for mid-1999. Nevertheless, the snapshot of the disproportionate concentration of internet access in a handful of countries is interesting:

Hot spots

Est. num. of users

Tel/Cap

GDP/person

United States

60,000,000

0.68

$27,500

Japan

15,800,000

0.50

$21,300

Canada

10,500,000

0.50

$24,000

Nordic countries

7,000,000

0.80

$21,000

Germany / Britain

5,700,000

0.53

$17,900

France

1,000,000

0.59

$20,200

The pervasive network will certainly be a reality in countries with strong positions in chemicals, pharmaceuticals, cosmetics and food manufacturing. What we are looking at is a wave of internet infrastructure construction which is followed by spiking use in business, professional and personal applications.

What does this mean to chemists and the professionals working in fields that are closely allied to chemistry?

  • Telework in virtual laboratories is possible in most of the countries listed in this table. The freedom to create different types of collaborative environments in which to discuss, explore, even conduct research, now exists. Practical matters (security) and intangible issues (the culture of an organisation and its research unit) are inhibitors.
  • Distributed computing opens new doors for fast-cycle innovation. A large chemical company can follow the lead of Sun Microsystems. This firm stages work in project teams across time zones. Tasks can be handed off to a team member in another time zone so that co-ordinated work continues around the clock. The time shifting functions use electronic mail, threaded discussion groups and real-time collaboration tools, including Microsoft's Net Meeting and Gooey.
  • Wireless technology will explode through selected information spaces. The most likely crucible for this technology will be densely populated cities with high concentrations of technical workers; for example, San Francisco, Tokyo, Osaka and Cambridge.

The Gooey software illustrates how one communications application can flourish in a pervasive network. Gooey is an internet tool enabling people simultaneously browsing the same web site to communicate with each other. With Gooey, chat is not restricted to specific areas or sites but turns into an integral, natural part of one's browser interface. Using Gooey, a user can chat on virtually any site on the either the public web, intranet or extranet (an internet environment limited to people with access permissions regardless of their affiliation).

Gooey breaks the wall between web surfers and turns the web from a labyrinth of HTML pages into a lively, human environment. The Gooey application brings together people who share the same interests and Net habits, creating what the developer calls "the first Dynamic Roving Community".5 Gooey users can receive a constantly updated list of all the other online users on any site they visit. The software has a friendly, intuitive interface. It allows a user to conduct group and private chat and exchange information. Sites supporting Gooey in July 1999 were theNews.com, Codex Data Systems, Zoana.com, and Monsterdaata among others.

A typical Gooey session looks like the web page shown below:

Several points to note about this application are:

  • With spontaneous collaboration possible, interaction among individuals united by a common interest in a particular web site can exchange information within the browser environment.
  • Additional bandwidth opens the application to voice and video. More natural, person-to-person interaction is therefore possible.
  • The participants can exchange other types of data objects using technologies that are built into Internet Explorer 5.x. and Navigator 4.6, the current versions at the time this paper was assembled.

Without the complexities of Lotus Notes and other collaboration tools, the Gooey applet creates a more flexible, open `space' in which to interact. Gooey is one in a what will be a long line of collaborative, messaging tools.

Another remarkable innovation in real-time collaboration is the product called Third Voice.6 This California company (www.thirdvoice.com) allows a user to post comments on a web site. These comments can only be viewed if a user is also viewing the specific site with the Third Voice plug-in running. The software runs only within Internet Explorer and exploits proprietary hooks in the Windows environment.

A Third Voice capable site looks like the illustration below when a user opens a page:Applications of Third Web are proliferating in the consumer internet. The only science site using Third Voice is NASA.7 A tool like Third Voice may have some potential applications for distributed research groups. A set of research results can be posted on a secure intranet sites. Members of the team can view the results and post comments.

A good example of the progress made in visualisation is evident from the figure at the left. These images were prepared by Christopher Leach and Henry S. Rzepa.9 The authors used Virtual Reality Modeling Language or VRML to create representations of specific compounds. One advantage of the VRML technology is that it allows the chemist to `move around' within the structure. A grayscale image does not do justice to the richness of the digital construct. Most chemists will agree that this type of tool, appropriately used, can be a useful adjunct to certain non-visual methods.

Another approach to visualisation is Chime. Without repeating the heritage of Chime, it runs within a browser, and it has been a useful complement to Roger Sayle's RasMol.10 Chime shows molecules like RasMol, but unlike RasMol, Chime shows the molecules inside a web page. Chime shows only the molecules written into the web page by its author. An interesting feature of Chime is that structures move. The display accommodates multiple displays. A typical display appears below:

With connectivity shifting from stationary internet access to untethered wireless access in some areas, these types of applications are innovation triggers. An `innovation trigger' sets off other applications. It is this cascade of innovations, each seemingly outdoing or extending another innovation, that gives today's pervasive networked environment its hyperspeed. For the chemist with an internet link, a powerful workstation and an interest in pushing the boundaries of collaborative interaction, the day at the laboratory becomes more productive and more interesting.

Front 4: Visual Computing

Many chemists are visual creatures. Chemistry books have long been a feast for the eyes and mind. Until recently, visualisations of chemical structures and real-time visual presentations of reactions were limited to proprietary software running on high-end workstations.

Within the last 12 months, a number of programming innovations have brought visualisation to desktop personal computers. ChemWeb, mentioned earlier in this essay, offers visualisations when Reed-Elsevier's Chime software is running. Synopsys, a UK-based database company, introduced its ActiveX Accord plug in suite. With data running on an appropriate server, a user can manipulate structures using the `Control' module from Internet Explorer to view visual representations of the information in the database and manipulate.8 The full retail product is OLE2 enabled and allows chemistry to be transferred to other desktop applications and chemical editors, such as ChemDraw, with retained chemical-awareness.

What about exploring complex data spaces in which the information is contained in a large database? Visual tools can be extremely useful for getting a different view of the information in a large database. The example used to illustrate this is the Know-It product from Manning & Napier Information Services drawn from a pilot at a major pharmaceutical company. The users of the Know It product included chemists, market analysts, and staff with different technical specialties.

The Know It tool provides a set of tools for looking at the contents of a large database without requiring that the user know the contents of the database before explore it. Know It is a different type of data mining and knowledge access tool. It combines several different features and functions in a browser interface. These include:

  • A traditional "search window" where a user can enter a name or concept
  • A hyperbolic map that shows relationships within the data matching
  • Hot links to the original documents or content in the database.

A representative view within Know-It appears below:

The Know It software was developed by Manning & Napier Information Services. Additional information is located at www.mnis.com.11

Assembling the Pieces

Chemistry stripped to its essentials is similar to fitting pieces of a puzzle together. The combinations of the pieces can be explored in ways. Access to legacy databases containing information once locked behind green screens can be searched, manipulated and copied into today's desktop systems. Chemical information from commercial sources, proprietary databases and public sources can be scanned, manipulated and merged with a click of the mouse. Visual displays in single images, digital video and three dimensional spaces are in the hands of researchers at organisations of all sizes. Students, even at the pre-university level, find the chemistry a different subject from the students who preceded them by three or four years.

With so much progress evident, what is ahead? There are many clever statements about the foolishness resulting when an essaying prognosticates. Treacherous ground prediction is. Several observations are warranted:

A Fifth Dimension

First, the technologies and applications built from relatively new building blocks are adding a fifth dimension to the four in which professional chemists and their colleagues work. We are able to cover a subject in its length, width and depth. Journals, research reports and data in electronic form regardless of their location allow a particular compound or class of compounds to be `informationised' in the blink of an eye. What once required days, weeks or months, may still require that much time, but certain basic tasks are accelerated enormously.

The fourth dimension is time. With the three examples of the `thunderhead' touched upon in this paper, one thread unites them: time. Chemical information can be looked at over a period of years or nanoseconds. Indeed, visualisations can replay reactions endlessly with a `pause' button at the tip of one's index finger. Slicing up time and exploring the events in these segments has aided understanding of certain types of reactions and interactions.

The fifth dimension, and the one with the most potential to speed innovation in chemical research and development, is what has been called `hive mind', `collaborative thinking', or `groupware'. The terms are somewhat infelicitous, but the concept each attempts to convey carries chemical research into some exciting new arenas. A short list of the impact of the collaborative revolution includes:

  • Simultaneous interaction from individuals who might otherwise not be able to work in the same physical laboratory. The real-time network link, video conferencing, live datasets and other internet-delivered functions allow more thinking to be done than otherwise would be possible. (Exceptions exist, of course, but the idea is that geographical and certain cost barriers have and will continue to fall).
  • Acceleration of feedback. When the subject of the professional chemist is a set of research data, observation of the set up of an experience by a colleague, or a spirited discussion over a particular avenue of research - time appears compressed. More can be done in a shorter period of time which leads to a first hand confrontation with what is known as internet time. Events take place; people interact; learning accelerates.
  • Merging of perspectives. Researchers who work together for many years begin to work like a precisely machined Swiss chronometer. The ability to expose the perspectives of two or three such teams does more than create simultaneity, acceleration of feedback and force time compression. The impact is to kick the teams into a new dimension of insight."hi"

Powerful workstations and large research budgets do not explain the intense excitement associated with working in a networked environment.

Innovation Ignition

Second, chemical innovation has not been exhausted. It is probably risky to say that only the surface of chemical innovation has been penetrated. The possibilities are probably unlimited or large enough to guarantee a flow of innovation for many, many years. We may not have an infinitely extensible `chemical space', but it is large.

The Holy Grail Glimpsed: A Standard Interface

Third, the rapid progress in software tools, raw computer capability, faster and more robust network connections and what might be characterised as the `browser paradigm'. It is my view that the browser is a fancy `green screen'. With the release of Windows 2000, optimised Java compilers and tools from many vendors, and the promise of high-capability chips from Intel, the chemical information landscape will be transformed. In a word, `change' is a persistent feature of the chemical professional's work bench.

In closing, it is interesting to think of Florence in the late 15th century. After 500 years of steady progress, it seems as though the internet is likely to become the centre of creativity in the new millennium.

Stephen E. Arnold
Arnold Information Technologies
Postal Box 320
Harrod's Creek, Kentucky 40027

Notes:

1. Companies that are making interesting strides in database include Computer Associates with products names after television stars, Objectivity, Merant (formerly Intersolv), Information Builders with strong tools for accessing `information' residing on legacy systems.

2. thinWEB.com is located at 6 Antares Drive, Phase III, Suite 101, Ottawa, Ontario K2E 8A9 Canada. The web site is at http://www.thinweb.com/.

3. Ardent is located at 50 Washington Street, Westboro, Massachusetts USA, 01581. The firm's web site is http://www.ardentsoftware.com/.

4. More information is available at http://www.xml-cml.org/.

5. Hypernix Technologies Ltd. is located at 11 Nachmani Street, Tel Aviv, 65497 Israel. The company's web site is at http://www.gooey.com/.

6. Third Voice Inc, 101 Redwood Shores Parkway, Suite 200, Redwood City, California, 94065, USA

7. A list of sites supporting Third Voice appears at http://www.thirdvoice.com/. The Third Voice plug-in must be running in order to access the service.

8. The Accord software is not a free plug in. The retail price in August 1999 was about $700. The web site is http://www.synopsys.co.uk/.

9. Christopher Leach and Henry S. Rzepa,"VRML Models for Analysing Chemical Structure-Activity Relationships," Department of Chemistry, Imperial College, London, SW7 2AY. The data were located at http://ww.ch.ic.ac.uk/rzepa/vrml/panel3.html

10. RasMol uses a proprietary file and requires a separate program. Hundreds of free molecule files are available for download. The software enables easy rotation of the molecule in any direction using the mouse. RasMol home page at http://www.umass.edu/microbio/rasmo.

11. Manning & Napier's research facility developed this software as part of an information and database research program. White papers about the technology appear at http://www.textwise.com/. The organisation's offices are located at 1100 Chase Square, Rochester, New York 14604, USA.

 


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