There is a trend toward making computational chemistry and molecular modelling techniques more accessible to chemists through desktop tools
The process of developing new disease-fighting drugs should be accelerated because of research now under way at the Indiana University School of Informatics and the IU Community Grids Lab.
The school has received a grant from Microsoft Smart Clients for eScience to develop a prototype of a web service and intelligent agent-based system for the potential deployment in the pharmaceutical industry.
It is expected the development of such tools will enable scientists to more quickly amass the information they need in their decision-making about which chemical compounds are most likely to be safe, effective drugs.
"Currently, early-stage drug discovery is experiencing an information overload, and what results from the prototype we build will make the computer do the grunt work of sorting the information for scientists," says David Wild, assistant professor of informatics.
Joining Wild in developing these computing tools with the $49,000 Microsoft grant is Marlon Pierce, research associate at the Community Grids Lab, which is part of IU's Pervasive Technology Labs.
There is a trend toward making computational chemistry and molecular modelling techniques more accessible to chemists through desktop tools, the IU researchers note.
"However, deployment of these technologies in labs is often haphazard, and no serious study has been carried out on how these technologies can work together and integrate into the laboratory environment in the most effective way for the chemist," says Wild.
This research adds to IU's already-strong chemical informatics research programme.
A School of Informatics-led team recently received a $500,000 grant from the US National Institutes of Health to establish the Chemical Informatics and Cyberinfrastructure Collaboratory.
The project is headed by Geoffrey Fox, professor of informatics and director of the Community Grids Lab.
The CICC seeks to devise a system of diverse and easily expandable databases, simulation engines and other tools that use emerging high-capacity computer networks and data repositories and develop grid and web technology.
Their research will help chemists better understand drug synthesis and could lead to new therapies for cancer, Alzheimer's disease and other disorders.
