MAX IV pairs up with Sprint Bioscience, a listed drug development company, in a new project to improve how companies can benefit from new, faster X-ray fragment screening experiments, while still protecting their valuable information during analysis at FragMAX. Recently, the project was granted with 500 000 SEK from Sweden’s innovation agency Vinnova.
More or less, all pharmaceutical drugs are molecules binding to proteins in your body. When doing this, they either initiate or inhibit the process in which the target protein is involved. Proteins are in charge of everything from cells dividing at the right moment to the metabolism of the food you eat or signaling in the brain.
The protein surfaces have functional areas which interact only with specific molecules, and it may take a long time to find the right interaction partner or drug molecule. To speed up the process of drug development, companies start from so-called fragments which are small molecules first, to get an indication of what they are looking for. It may still involve hundreds or even thousands of fragments to be tested.
Using X-ray diffraction methods for fragment screening at MAX IV saves a lot of time. Companies come with maybe 100–200 samples per experiment, and we can analyse them over a couple of days instead of months, says Gustavo Lima, beamline scientist at the BioMAX beamline.
Analysing the experimental data, even just checking if the measurements were successful, takes a lot of computing power so it would offer a significant advantage if it could be done in-house at high-performance computation center at MAX IV. However, the data analysis needs an input model supplied by the company. These models are usually very sensitive information.
We need to develop a way for us to use the input model in the calculation done at MAX IV servers, without third parties here being able to access it. It will, for example, take a suitable encryption procedure, explains Lima.
In the project carried out together with Sprint Bioscience, the MAX IV team will develop the necessary schemes.
We are very happy to get the chance to work on real data together with Sprint Bioscience. This way, we can also start building trust within the industrial community and show that we are well equipped to handle sensitive data, concludes Lima.