IDEAYA Biosciences (Nasdaq: IDYA) has announced a groundbreaking research collaboration with computational chemistry startup ATTMOS, aimed at revolutionizing the discovery of cancer therapeutics for previously undruggable targets. The partnership, revealed on March 3, 2025, combines IDEAYA's established pharmaceutical expertise with ATTMOS's advanced computational capabilities to accelerate the drug discovery process.
Novel Approach to Drug Discovery
The collaboration centers on developing a sophisticated physics-based computational platform that will enable high-throughput absolute binding free energy perturbation predictions (ABFEP) for first-in-class drug candidates. This innovative approach represents a significant advancement over current virtual screening methods, applying gold-standard physics-based statistical mechanics calculations at an unprecedented scale.
"Current AI/ML-enabled drug discovery approaches have been largely applied to either already drugged targets or well-understood biological target classes and often fail when applied to first-in-class target opportunities," explained Michael White, Ph.D., Chief Scientific Officer at IDEAYA Biosciences.
Technical Implementation and Capabilities
The platform will utilize the Amber molecular dynamics suite as its GPU-accelerated backend for free energy simulations. IDEAYA will validate the system using extensive data from its successful wet-lab drug discovery campaigns, creating a robust framework for screening vast libraries of synthetically tractable chemical compounds.
Paul Barsanti, Ph.D., Chief Technology Officer at IDEAYA Biosciences, emphasized the engineering-driven approach: "Our partnership with ATTMOS will enable us to apply the principles of engineering to the field of drug discovery, at scale, for efficient prosecution of unprecedented oncology targets."
Strategic Impact on Cancer Drug Development
The collaboration addresses a critical gap in current drug discovery methodologies. While existing AI/ML approaches have shown success with known drug targets, they often struggle with novel, first-in-class opportunities. This new platform aims to overcome these limitations by combining:
- Advanced structural biology capabilities
- High-performance computing
- Sophisticated computational chemistry methods
- Practical pharmaceutical development expertise
The partnership represents a significant step forward in precision medicine oncology, potentially unlocking new therapeutic opportunities for previously challenging cancer targets. By integrating ATTMOS's computational expertise with IDEAYA's proven drug discovery capabilities, the collaboration aims to accelerate the development of innovative cancer treatments that address unmet clinical needs.
