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

Elaine Quinn alfa

All 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.

Back to home

Comments (0)

Write a comment

Newest articles

High-energy-density aqueous battery based on halogen multi-electron transfer

Traditional non-aqueous lithium-ion batteries have a high energy density, but their safety is compromised due to the flammable organic electrolytes they utilize. Aqueous batteries use water as the solvent for…

First-ever combined heart pump and pig kidney transplant

…gives new hope to patient with terminal illness. Surgeons at NYU Langone Health performed the first-ever combined mechanical heart pump and gene-edited pig kidney transplant surgery in a 54-year-old woman…

Biophysics: Testing how well biomarkers work

LMU researchers have developed a method to determine how reliably target proteins can be labeled using super-resolution fluorescence microscopy. Modern microscopy techniques make it possible to examine the inner workings…

Partners & Sponsors