How Qubit Accelerates Drug Discovery With AI and High-Performance Computing

How can AI and high-performance computing help accelerate drug discovery? For Qubit Pharmaceuticals, answering that question means simulating molecules at the quantum level. The company uses AI, molecular simulations and high-performance computing to explore potential drug candidates digitally, helping researchers investigate complex molecular interactions before moving to physical experiments. In this video, Qubit explains how its Atlas simulation platform brings together simulation, data and AI to support digital experimentation and massively parallel scientific computing. As these workloads grew, Qubit needed access to dedicated GPU infrastructure and specific hardware capable of supporting sustained, computationally intensive simulations. Qubit partnered with Equinix to deploy a dedicated 192-GPU cluster in an Equinix data center. Atlas runs in the cloud, while the most intensive simulation workloads run on the dedicated GPU infrastructure at Equinix, connected through a private connection. The result is a compute environment designed around Qubit's workload requirements rather than a one-size-fits-all approach. According to Qubit, the company orchestrated 1.6 million GPU hours in one year and achieved an 83% acceleration in target-to-hit progression and a 75% reduction in total research costs for a program compared with industrial standards. The story illustrates how GPU infrastructure, high-performance computing, AI infrastructure and colocation can support demanding scientific workloads and why organizations may evaluate dedicated infrastructure alongside internal clusters and hyperscale cloud environments. FAQs: Q: What is AI-powered drug discovery? A: AI-powered drug discovery uses artificial intelligence alongside computational methods such as molecular modeling and simulation to help researchers analyze molecules, explore potential drug candidates and investigate molecular interactions. Q: Why does drug discovery require high-performance computing? A: Molecular simulations can involve large numbers of computationally intensive calculations that need to run in parallel. High-performance computing provides the processing capacity needed to run these workloads at scale. Q: Why are GPUs used for molecular simulations? A: GPUs are designed to perform many calculations in parallel, making them well suited to certain scientific computing and molecular simulation workloads. Qubit uses dedicated GPU infrastructure to optimize its algorithms for specific hardware. Q: What is Atlas? A: Atlas is Qubit Pharmaceuticals' simulation platform for molecular modeling and digital experimentation. In this story, Qubit describes how Atlas enables researchers to design chemical experiments and investigate molecular behavior computationally. Q: Why did Qubit use dedicated GPU infrastructure? A: Qubit wanted to optimize its algorithms on specific GPU hardware and support the sustained compute requirements of its molecular simulation workloads. Its dedicated cluster is hosted at Equinix, while Atlas runs in the cloud and connects to the infrastructure through a private connection. Q: What is the difference between dedicated GPU infrastructure and hyperscale cloud GPU? A: Dedicated GPU infrastructure provides direct access to specific hardware, while hyperscale cloud environments provide scalable cloud computing resources. The right approach depends on factors such as workload characteristics, performance requirements, utilization and cost. Qubit's story illustrates one approach: dedicated GPU infrastructure for intensive simulation workloads alongside cloud infrastructure for Atlas. Chapters: 0:00 — Qubit's mission to accelerate drug discovery 0:28 — AI and high-performance computing for molecular simulations 0:41 — How Atlas enables digital experimentation 1:27 — Scaling with dedicated GPU infrastructure 2:07 — Accelerating drug discovery with more compute About Equinix: Equinix, Inc. (Nasdaq: EQIX) shortens the path to boundless connectivity anywhere in the world. Its digital infrastructure, data center footprint and interconnected ecosystems empower innovations that enhance our work, life and planet. Equinix connects economies, countries, organizations and communities, delivering seamless digital experiences and cutting-edge AI—quickly, efficiently and everywhere. 6079