CrystalsFirst

Drug Discovery

Reimagined.

Drug Discovery

Reimagined.

Small-molecule drug discovery is being compared to searching for a needle in a haystack. At CrystalsFirst, we have built a better way: using a “magnet” to attract the best-suited molecules.  

MAGNET Discovery Engine accelerates small molecule drug discovery by uniting patented high-throughput structural biology with AI-powered design. This integration of vertically scaling proprietary “labware” with horizontally scaling of AI-driven design tools offers the industry to systematically uncover, validate, and optimize ligands with a speed and confidence that was previously out of reach.  

With a track record of over 60 structurally-enabled drug targets, the MAGNET has been applied successfully across: target-to-hit discovery, hit-to-lead development, and lead optimization.

Industrialized scale

solved structures
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Cumulative Scientific impact

deposited PDB structures
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Structurally enabled

drug targets
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what partners say about us

“CrystalsFirst’s platform significantly improved the crystallographic quality and unlocked the potential for a novel inhibition mechanism of our target of interest. Their team is distinguished by flexible problem skills and pro-active  communication. We absolutely recommend CrystalsFirst’s expertise and services to other companies!”

Wuppertal, Germany

“We are very impressed by the impact CrystalsFirst’s platform has had on our discovery efforts. Their structural biology and fragment screening technologies provided valuable insights that helped us advance our programs.”

Oss, Netherlands

“CrystalsFirst is a recognized expert in crystallographic fragment screening and co-structure determination to unlock chemical matter. The company has always focused on meeting our expectations, taking the time to understand the project and its complexities. We enjoyed collaborating with the CrystalsFirst team and recommend CrystalsFirst’s expertise and services to other companies.”

Cambridge MA, USA

“CrystalsFirst is a recognized structural biology expert providing services for structure-based drug discovery. Their team was very accommodating, meeting very tight timelines of the project, and communicating proactively throughout the project. CrystalsFirst’s technology and distinguished problem-solving skills helped to determine co-structures where other companies had significant challenges. We enjoyed collaborating with the CrystalsFirst team and recommend CrystalsFirst’s expertise and services to other companies.”

Darmstadt, Germany

“CrystalsFirst’s MAGNET platform exceeded our expectations by rapidly delivering high-resolution structural data, including novel mechanistic insights, to guide medicinal chemistry. We look forward to expanding our partnership with CrystalsFirst to leverage their platforms across even more targets.”

Boulder CO, USA

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