SAIR: Accelerating Pharma R&D with AI-Powered Structural Intelligence

This summer, SandboxAQ released the Structurally Augmented IC50 Repository (SAIR), the largest dataset of co-folded 3D protein-ligand structures paired with experimentally measured IC₅₀ labels, directly linking molecular structure to drug potency and overcoming a longstanding scarcity in training data. This dataset is now available on Hugging Face, and for the first time, researchers have open access to more than 5 million AI‑generated, high‑accuracy protein-ligand 3D structures, each paired with validated empirical binding potency data.

SAIR is an open-sourced dataset and is publicly available for free under a permissive CC BY 4.0 license, making it immediately actionable for commercial and non-commercial R&D pipelines. More than just a dataset, SAIR is a strategic asset that bridges the long-standing data gap in AI-powered drug design. It empowers pharmaceutical, biotech, and tech‑bio leaders to accelerate R&D, expand target horizons, and supercharge AI models – moving more of the costly, lengthy drug design and optimization from the wet lab to in silico. This means shorter hit‑to‑lead timelines, more efficient lead optimization, fewer dead‑end projects, and a more predictable path from initial idea to clinical candidate.

Leapfrogging Past AI Achievements

AI and computer-aided design have great potential in dramatically accelerating the development of new drugs. For decades, scientists have dreamed about AI that could identify or design a potent, non-toxic, and efficacious compound from a prompt describing the disease pathway, practically compressing years of drug R&D into a few minutes on a computer. However, this vision is bottlenecked by AI's ability to predict critical drug properties like potency, toxicity, etc., based solely on its molecular structure.

Optimized for the cutting-edge of computing

Unprecedented scale, accuracy and power

SAIR data is a reliable foundation for benchmarking new models as well as downstream modelling, screening, and design.