BRISTOL, England, Sept. 21, 2020 /PRNewswire/ -- In drug discovery, as with many of the life sciences, data is key. The size of a dataset and the quality of the analyses has a powerful influence on the success of a given drug development programme.
There is great potential for the cloud to aid drug discovery, as it offers companies the ability to dynamically scale their research and analyse more data than they would with their on-premise infrastructure.
OMass Therapeutics saw an opportunity to accelerate their virtual screening capabilities by utilising Harvard University's REAL database and YellowDog's multi-cloud workload management solution. With access to an on-demand supercomputer, OMass were able to dock 500 times more virtual compounds, and significantly enrich the top 10% of compounds screened. This top-level analysis enabled OMass to focus their attention on the most likely active molecules for their specific drug target.
With a refined list of 477 million molecules for virtual screening, YellowDog delivered:
- YellowDog Sigma for fast provisioning and intelligent orchestration of 2,000 AWS spot instances, a total of 162,120 cores, across four regions.
- Task distribution and re-distribution.
- YellowDog Assura and the YellowDog Index to identify the Best Source of Compute for this workload.
- Integration with AutoDock Vina, an Open Source application for molecular docking.
- Secure storage and data retrieval using YellowDog Object Store.
The outcomes are outstanding:
- The 477 million compounds were analysed and screened in 22.5 hours. Using OMass's existing setup, the same analyses would have taken one year.
- YellowDog Assura delivers a saving of 56.9% on the cloud compute costs for the workload.
- YellowDog Sigma provisioned the 2,000 AWS instances in 10 minutes. Using a standard scheduler or cloud provisioner would typically take 13 hours.
The radical order change in the number of molecular docking analyses that are carried out at this early stage will help to significantly accelerate the time it takes OMass to identify lead compounds and bring life-changing benefits to patients.
OMass Therapeutics are an Oxford biotechnology company spun out of Oxford University harnessing native mass spectrometry and other biophysical technologies to drive drug discovery in high definition.
YellowDog scale, control and optimise compute with their world-class hybrid- and multi-cloud workload management platform. YellowDog utilise the Best Source of Compute for customers' individual requirements so their workloads are delivered on time and on budget.