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 Molecular Standards for the Grid
Exploiting modern methods of information management to discover new
molecular information.
Call for early
adopters...
JPG poster | PDF poster
Conference paper: A semantic GRID for molecular science (Word 97 document)
The Problem
Chemical safety is now a key concern in Europe and elsewhere. Of over 30,000 compounds in regular industrial use very few have had a
complete safety analysis. Safety is determined by properties of the compound and its environment. Chemical properties are difficult and expensive to measure and may
involve animal testing. Less than 0.1% of published chemical properties are Openly available in
an electronic form. Conventional publication produces fragmented, un-validated, unfriendly
data.
Our Solution
Create an Open architecture to compute molecular properties. Our robots read normal journal articles and extract the molecular data,
which is turned into XML, aggregated, and validated in CML (Chemical
Markup Language). Our Grid-aware high-throughput computation of properties uses W3C and
OGSA tools (Condor-G, Xindice and Tomcat). Create a Grid-based "black-box" for non-specialists to compute molecular
properties on demand.
Advantages
Can generate globally unique identifiers for molecules. Validates molecular properties against community-wide metadata. Contains a global ontology and standard for molecules. Represents data and metadata in a generic architecture. Quality of resulting data is enforced by use of standard protocols such
as XML. Supports authoring by humans, instruments and computational chemistry
programs. Our application is now being made available to selected collaborators.
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