Boston – May 22, 2018: Researchers at Silicon Therapeutics (STX) recently completed a massive virtual screen using up to 16,000 compute cores simultaneously on the Google Cloud in an effort to find new active molecules for a challenging immuno-oncology protein target. The screen, which utilized over 3 million CPU- hours, was completed in about a week as compared to months or years that it would take using a traditional in-house cluster of a few hundred nodes. Massive computing power was needed to properly account for the highly flexible nature of the protein target, which is normally neglected in virtual screening protocols due to the substantial increase in computational costs. However, a key advantage of the INSITE platform developed at STX is the ability to account for protein flexibility within the screening workflow. The job distribution and management of cloud resources were performed with a combination of open-source and proprietary in-house software developed at STX.
“This is an impressive demonstration of the INSITE platform and the HPC capabilities developed at Silicon Therapeutics,” says Woody Sherman, CSO at Silicon Therapeutics. “Protein flexibility is typically ignored or treated insufficiently in virtual screening, resulting in many active compounds being missed because they do not fit into the rigid receptor structure. By explicitly including protein flexibility in the virtual screening workflow we yield a higher hit rate than traditional methods. It requires a lot more computational resources, but it is well worth the effort if it helps us find better hits for challenging targets. For this screen, we found several active compounds that have been verified though biochemical and cell-based assays and we are looking forward to reporting on these compounds in the coming months.”
About Silicon Therapeutics:
Silicon Therapeutics, the first integrated computational drug discovery company, is focused on developing novel medicines for diseases with targets that are currently considered to be challenging for traditional approaches. Our INSITE platform better represents the dynamics of targets using accurate all-atom simulations, enabling us to design and optimize compounds for targets that were previously considered “undruggable”. Our science, our team, and our mission are focused on applying advanced computational technologies to accelerate the drug discovery process and provide more effective medicines for patients. Silicon Therapeutics is headquartered in Boston, MA, USA with offices in Shanghai, China.