Mjollnir*

Synopsis

Status

People

• Dave Weininger (lead and system design)
• Ragu Bharadwaj (interfaces and integration)
• Jeremy Yang and Norah Shemultuskis (database design)
• Jack Delany (reaction databases)
• Yosef Taitz (business and legal)

Description

The Thor database system was designed with the forum concept in mind, although it is not (yet) used this way. Universal structure-based indexing, constant time retrieval and strict ID-data distinction make Thor particularly suitable for use in a chemical information forum.

An early version of Mjollnir which implements (only) universal access of low-performance data retrieval via e-mail has been operational for several years. It is primarily used by academics with poor access to information. Although this system makes a lot of data available (the medchem, tsca, spresipreps, and wdi databases), its very low performance makes it immune to "database-raping" and limits its use to delivering data to desparately poor students and marketing databases to better-funded researchers (e.g., database demos).

The current Mjollnir project is aimed at raising the system's performance to a more usable level and introducing some forum features. Key design features include:

• Very high performance database server capable of handling 10's to 100's of Merlin search requests per minute, i.e., the combined educational database needs in the US.

• Integrated interfaces which reduce per-user bandwidth to allow data delivery at typical internet speeds.

• Multiple large databases totalling over 7 million structures and reactions are on the table.

• Free access.

• User's identities and search requests are available as data:
  • Users find out who else is interested in similar data (the carrot).
  • Not suitable for proprietary queries (the stick).

• Allows users to examine databases before subscribing to them or buying them for high-performance, in-house use.

• Restrictions against database dumping will be automatically enforced.

Given the realities of how most chemical information is collected (expensively) and disseminated (expensively and not that universally), the Mjollnir approach seems to be in everyone's benefit:

• Academic chemists and chemistry students -- Academic chemists (and libraries) are being pinched by severe budget cuts in many colleges and universities. Research monies which used to take up the slack are not so plentiful anymore. Mjollnir should provide such chemists with free access to data

• Industrial chemists -- Mjollnir will provide a mechanism for industrial chemists with Internet access to explore many sources of chemical information quickly and easily. For all the advances in modern chemical informatics, this is something which hasn't reached most bench chemists. It is unlikely that industrial chemists will be able to use the public Mjollnir server for their day-to-day work since it is not possible to ask proprietary questions. If the service is something they really need, the assumption is that they have the resources to obtain it (e.g., obtain the database for in-house use).

• IS/IT specialists -- This system provides try-before-you-buy functionality for both software and databases. Current data aquisition decisions are often made for historical reasons or based on "blurbs". Mjollnir should allow better-informed decision-making low cost in time and money.

• Database vendors -- Publishing an up-to-date chemical information database is intrinsically expensive and any workable system must ensure that database vendors must get a good return for their efforts. The keys to selling data are quality (data that people actually need) and volume (multiplies the effect of the effort). The Internet provides a very effective mechanism to reach potential customers and to allow them to become familiar with the product. In this context, "free academic use" is an advantage: most chemical databases are way too expensive for academics anyway (no real loss) and having students be trained to use a database as one of their tools is a great advantage in the long term. The assumption that those that can buy it are the same people as those with proprietary questions is arguable, but eminently testable. One nice assurance for the vendors is that the data is maintained in a central place with provisions against dumping -- if it seems that the system is being abused, they can "pull the plug".

• Online services -- -- Once it proves itself, the Mjollnir server will be made available as normal Daylight product. Our intention is that Mjollnir should provide a cost-effective delivery system for existing- and would-be online services, whether public/free, commercial (charge by subscription or usage), or private (in-house, secure). There don't appear to be existing products of this type available, especially for small services.

• Daylight -- -- Mjollnir represents both a commercial product and a step in Daylight's mission to bring chemical informatics to all chemists. Since Daylight sells the databases, the underlying database servers and Mjollnir itself, it is expected to serve as a marketing tool. We hope that companies will say, "Gee, if you can deliver eight million structures across the Internet you can surely handle our few hundred thousand structures on our local network". The only way to build a reliable and high-performance system is to actually maintain one in active use: Mjollnir will give us the opprotunity to do so in a big way. It also serves as part of our continuing efforts to support chemical education which is now in crisis.

Hardware We expect to start with a Sun 4000 Enterprise which Sun has loaned us for server development. Enterprise machines are great for servers such as ours: the architecture scales up to 30x500 MHz CPUs, 30 GB RAM, and 6 TB disk. They claim that the new asynchronous memory manager can keep up with all those CPU cycles (the 500 MHz CPUs aren't shipping yet, we'll see...) As a bonus, they have very robust (fault-tolerant) features.
Physical environment We are building an office with provisions for uninterruptible power and a T1 line which will serve as a stable environment for the service. Should be ready by the end of 1997.
Human resources Two additional research office staff will come on board in early 1997: one primarily for research support, the other a network/java-interface guru. Both will spend some of their time on this project.

As always, we are looking for input and feedback from our users. If you have ideas about the role, design, or implementation of Mjollnir, let us know. Soon!