New Collaboration Brings GOLD Protein–Ligand Docking Capabilities to Sapio ELaiN — the World’s First 3rd‑Generation AI Laboratory Notebook

The Cambridge Crystallographic Data Centre (CCDC), a global leader in structural chemistry data, software, and services, today announced a new strategic technology partnership with Sapio Sciences.

Through this collaboration, the CCDC’s industry‑leading molecular docking software, GOLD, will be integrated into Sapio ELaiN, the world’s first 3rd-generation Electronic Lab Notebook (ELN) and the first true AI Laboratory Notebook (AILN).

This partnership enables scientists using Sapio ELaiN to perform trusted, scientifically validated molecular docking studies directly within their AI‑powered research environment—streamlining structure-based design workflows and accelerating decision-making from ideation through analysis.

“At the CCDC, our mission is to make high‑quality structural science accessible wherever researchers need it. By bringing GOLD into Sapio ELaiN’s AI‑native environment, we are enabling scientists to combine trusted molecular modelling with the power of an AI co-scientist. This partnership represents an exciting step towards more intuitive, intelligent discovery workflows,” Suzanna Ward, CCDC Executive Director

“Our integration strategy from the outset has been to focus on the scientific applications that researchers rely on every day. That is something our recent research on scientists’ attitudes toward AI in the lab substantiates, with scientists consistently emphasising the importance of access to trusted, specialist tools within their existing workflows. Bringing GOLD into ELaiN combines proven structure-based design with an AI co-scientist, enabling scientists to move from question to insight more efficiently without leaving their governed research environment,” Andrew Wyatt, Chief Growth Officer, Sapio Sciences

CCDC GOLD ELaiN & Sapios’s AI Electronic Lab Notebook in Protein–Ligand Docking Action

Accelerating Discovery Through an Expanding Scientific Ecosystem

The integration of CCDC GOLD is part of a broader initiative to bring advanced scientific capabilities directly into Sapio ELaiN. At launch, ELaiN already provides:

• Molecular docking simulations
• Small-molecule analysis tools
• Codon optimisation
• Ad hoc data analytics
• Protocol-driven experiment construction
• An expanding library of AI scientific agents

By adding GOLD’s robust docking technology, CCDC and Sapio are enabling deeper computational insights and more efficient structure-based discovery within a single, AI-native environment.

Elevating ELNs to AI‑Native, Scientist‑Like Collaboration

Sapio ELaiN represents a shift in laboratory informatics. As the first AI-native lab notebook that “thinks like a scientist,” ELaiN incorporates agentic and generative AI to collaborate with researchers, helping plan, design, and analyse experiments while maintaining scientific rigour and compliance.

By integrating CCDC GOLD, ELaiN now brings gold-standard docking into this next-generation workflow, allowing scientists to:

• Simulate ligand–protein interactions with high accuracy
• Rapidly assess binding poses and affinity
• Accelerate hit identification and lead optimisation
• Invoke advanced structural analyses without leaving the notebook

A Trusted Docking Engine Meets an AI Co‑Scientist

GOLD, one of the most widely adopted docking engines in pharmaceutical research, is used globally to support medicinal chemistry, computational design, and early discovery. Its proven scoring functions and robust sampling algorithms make it a trusted tool for delivering reliable, reproducible docking predictions.

GOLD is part of the CCDC’s CSD-Discovery software suite for computer-aided drug discovery.

Now, through ELaiN’s agentic AI layer, researchers can request and interpret GOLD docking runs using natural language, enabling more intuitive, efficient, and collaborative structure-based design.