How Merck improves drug design with biological foundation models (HLS215)

Key Takeaways

Introduction to Computational Drug Discovery

• Computational approaches, including AI and machine learning, have revolutionized drug discovery over the past decades, enabling faster and more efficient processes.
• Two recent Nobel Prizes have recognized the advancements in protein structure prediction (AlphaFold) and physics-based simulations for drug discovery.
• Computational methods can help address key scientific questions in drug design, biomarker discovery, target assessment, and beyond.

Harnessing State-of-the-Art Biological Foundation Models

• A wide range of AI/ML models are being developed and applied in the protein design and discovery space, including language models, diffusion models, and more.
• Orchestrating the use of these models at scale is a key challenge, requiring efficient batch inference capabilities.
• AWS Health Omics provides a platform to quickly get started with proven scientific recipes, adapt them to specific needs, collaborate with partners, and scale the computations.

Enabling Scientifically-Driven Business Outcomes

• Merck, as a leading pharmaceutical company, has been partnering with AWS for over a decade to shift from managing infrastructure to focusing on meaningful capabilities and scientific outcomes.
• Examples of how Merck is using Health Omics and AWS services to streamline protein design and optimization workflows:
  • Leveraging protein language models and generative AI for antibody humanization and enzyme engineering.
  • Integrating molecular dynamics simulations with machine learning models to optimize protein constructs and identify cryptic pockets for drug design.

Ongoing Opportunities at AWS Re:Invent

• Attendees are encouraged to explore other relevant sessions and workshops at AWS Re:Invent, covering topics like foundation models, healthcare and life sciences, and more.
• The presented work showcases the power of combining state-of-the-art AI/ML techniques with scalable cloud-based infrastructure to accelerate scientific discoveries and improve human health.