High-performance computing (HPC) is proving to accelerate drug discovery and could impact your work in this field.

Using supercomputing and artificial intelligence (AI) computational platforms, researchers at Lawrence Livermore National Laboratory (LLNL), BridgeBio Oncology Therapeutics (BridgeBio), and NCI’s RAS Initiative developed BB0-8520, a new drug candidate to target KRAS-related cancers.

Using the AI and physics-based Livermore Computer-Aided Drug Discovery platform, the team narrowed down the number of possible successful small molecules for synthesis and optimized the molecules for efficacy. This decrease in iterations and reduction in time considerably sped up the pace of discovery and drug development.

“The success of this drug candidate’s development is a testament to the power of collaboration and frontier high-performance computing,” said LLNL Biochemical and Biophysical Systems Group Leader Felice Lightstone, principal investigator for the project. “Combining our advanced supercomputing tools with BridgeBio and NCI’s expertise in cancer research, we were able to transform a complex, previously ‘undruggable’ target into a promising, first-in-class medication now in human trials. This milestone demonstrates the crucial role that teamwork can play in accelerating the creation of groundbreaking therapies.”

The trials, now in progress, focus on patients with KRASG12C mutant non-small cell lung cancer. Researchers will test for safety and efficacy. Unlike most existing KRASG12C drugs you may be familiar with, BBO-8520 targets KRASG12C in both its active and inactive states. This unique approach not only effectively blocks its function but also slows cancer progression, which could influence the methodologies you apply in your future research and applications in HPC.