Turning insights into medicines


Unique approach to unlock chemical matter

crystalsfirst unlocks chemical matter on scale by putting structural data first.​

We have developed technologies that overcome current limitations of small molecule drug discovery. The integration of our high-performance structural biology, compound libraries with computational chemistry capabilities identifies novel molecules and druggable binding pockets for difficult targets

The structure-first blueprint for small molecule design

Our approach unlocks chemical matter by generating experimental binding events using proprietary technology by X-ray crystallography. The resulting structural data is utilized as a blueprint to explore chemical spaces and multiple modalities on scale.

The number of compounds required for an initial screening is significantly lower compared to industry standards. The sampling of the chemical space is more efficient and guides medicinal chemistry from the beginning. 

Novel chemical matter and access to different modalities

The structure-first approach enables a virtual screening of billions of chemicals in libraries. The result is a prioritized list of small molecules with a high likelihood of binding to the matching the experimental binding mode effectively. Wet-lab testing is focused on a small number of compounds, lowering the cost and time associated with identifying possible hits, optimizing promising chemical matter, and increasing overall efficiency.


AI-driven fragment


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