Virtual screening for hundreds of millions of compounds in the cloud – HPCwire

Since 1987 – Covering the Fastest Computers in the World and the People Who Run Them
Since 1987 – Covering the Fastest Computers in the World and the People Who Run Them
By Amazon Web Services
October 7, 2021
Shionogi & Co., Ltd. has been engaged in manufacturing and selling pharmaceuticals and clinical trial drugs since its founding. As a drug discovery-based pharmaceutical company, simulation using massive computing resources is indispensable. Historically they have used an on-premises environment, but due to the limited on-premises resources, their on-premises environment was not able to accommodate execution of their jobs. Therefore, they adopted the Amazon Web Service (AWS) to build a high performance computing (HPC) environment to flexibly secure the compute resources as needed. This has not only reduced calculation time by more than 10 times compared to their on-premises environment, but also helped them realize hundreds of millions of compound calculations.
 
“Shionogi has formulated a new mid-term management plan, “Shionogi Transformation Strategy 2030 (STS2030)”. Digital innovation is essential to transform ourselves from a traditional manufacturing company to a company that provides comprehensive healthcare services. We believe we can realize STS2030 by further promoting AWS utilization.”

Hiroyuki Kobayashi, Shionogi & Co., Ltd., Vice President and Head of Digital Intelligence Department, DX Promotion Division
To “supply the best possible medicine to protect the health and wellbeing of the patients we serve” is the philosophy of Shionogi & Co., Ltd. The company, with infectious disease treatment drugs as its main product, has started a new coronavirus vaccine clinical trial. This is the first time a Japanese company has announced a clinical trial of a COVID-19 vaccine. The company is planning to prepare the vaccine production system for 30 million or more people by the end of 2021.
As it can take 9 -17 years and cost a tens to hundreds of billions of Japanese Yen to develop a new drug, and the success probability is said to be 1/25,000 (research by the JPMA [Japan Pharmaceuticals Manufacturers Association] ), streamlining the process is important. As it becomes more difficult to discover new chemical compounds year after year, large scale screening is required. In addition, to select a candidate for a new drug, massive data (such as genome data) analysis is a prerequisite and high speed computing resources are indispensable for that.
The company has implemented simulations to search candidate chemical compounds, however, with its traditional on-premises environment, if multiple researchers use the environment at the same time, job execution is a bottleneck. “Since the resources are limited on-premises, it takes many hours to calculate. It takes 6 months or longer to procure the resources as well. Since the personnel in charge of Research & Development has to manage the cluster, it has also affected the development work,” said Shin Kurosawa, Management Strategy Headquarters, Digital Intelligence Division, Future Creation Group and CCoE (Cloud Center of Excellence).
Read the full case study to learn how Shionogi was able to screen hundreds of millions of compounds and accelerate the drug development process with AI/ML on AWS.
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