UCD Conway Institute & Siemens collaboration develop software to accelerate drug discovery
Results published recently in the Journal of Chemical Information and Modeling of the American Chemical Society describe the strides made by this collaborative research team working at the interface of biochemistry and computing.
Interactions between proteins are fundamental to biological processes. This presents an opportunity to use natural inhibitors or activators of these protein interactions as potential drug targets. However, their natural properties do not lend themselves to becoming candidate drugs and they often need to be modified to be effective.
Professor Shields uses the software package developed by Siemens to identify and screen vast numbers of compounds in order to compare structural motifs of peptides in proteins and small molecules, including potential drugs. The software developed has enabled analysis on a scale that would not be feasible on the laboratory bench.
By finding similar structures and potential compatibilities, it may be possible to block surface contacts of the proteins and control their interactions with other proteins. This potential may prove invaluable when it comes to designing novel drug therapies.
This work was supported by Scientific Foundation Ireland and Siemens as Industry Supplement Research Partnership programme between UCD and Siemens Research Ireland. The Irish Centre for High-End Computing (ICHEC) is acknowledged for their computational resources.
Media Contact
More Information:
http://www.ucd.ie/conway/news_243.htmlAll latest news from the category: Information Technology
Here you can find a summary of innovations in the fields of information and data processing and up-to-date developments on IT equipment and hardware.
This area covers topics such as IT services, IT architectures, IT management and telecommunications.
Newest articles
Microscopic basis of a new form of quantum magnetism
Not all magnets are the same. When we think of magnetism, we often think of magnets that stick to a refrigerator’s door. For these types of magnets, the electronic interactions…
An epigenome editing toolkit to dissect the mechanisms of gene regulation
A study from the Hackett group at EMBL Rome led to the development of a powerful epigenetic editing technology, which unlocks the ability to precisely program chromatin modifications. Understanding how…
NASA selects UF mission to better track the Earth’s water and ice
NASA has selected a team of University of Florida aerospace engineers to pursue a groundbreaking $12 million mission aimed at improving the way we track changes in Earth’s structures, such…
