MUG '00 -- 14th Daylight User Group Meeting -- 22-25 Feb 2000

Virtual Chemical Stores

John Bradshaw


With the continued rapid expansion of available chemicals, the need for efficient, extensible, chemically-intelligent data management has become paramount.

At MUG'99 a data model was proposed which allowed the rapid retrieval of information from large (~3M) compound databases compiled from multiple sources. Following discussions at that meeting a project was set up within Daylight to build a Virtual Chemical Stores/Stockroom, to be made available both via internet and for in-house use.

The argument that chemical vendors' stores are simply logical extensions of a chemical user's compound store is a powerful one. Indeed none of the models proposed requires the physical existence of a sample, thus allowing the database to be extended to the limits of chemists' imagination. However tools did not exist to allow the end-user to make one simple chemistry based query across such a general set of inventories.

This talk will describe recent progress in building such VCS models and demonstrate user interfaces. In particular the Modgraph client, middleware server, provides end-users with a flexible PC based interface, using ISISDraw® to input structures.

Currently the model is implemented in a large thor database, however the data model is robust enough to transfer to VDB technology or to the Daylight Oracle Cartridge.


Daylight Chemical Information Systems, Inc.