Drug discovery is being redefined by technologies that generate high-quality structural data at scale and combine it with advanced computation. At CrystalsFirst, our MAGNET® discovery engine integrates experimental hit identification, protein sciences, structural biology, and AI-driven design into a unified, structure-first workflow. This enables our partners to unlock novel chemical matter, accelerate timelines, and address even the most challenging targets.
Starting points matter. With SmartSoak® crystallographic screening, SmartSpin® ultra-fast NMR, and advanced CADD/AIDD approaches, we identify hits with direct structural evidence and computational design support. Every project begins with validated, novel chemical matter that can be expanded with confidence.
High-quality protein is the foundation of structure-based discovery. Our protein production services provide milligram quantities of purified recombinant proteins expressed in E. coli or insect cells, fully quality-controlled and ready for crystallography, cryo-EM, NMR, and biophysics.
From SmartSoak® high-performance soaking systems to co-crystallization and de novo crystallization, we solve protein–ligand complexes at atomic detail. Combined with cryo-EM for large assemblies, our structural biology capabilities provide the data that drives medicinal chemistry and structure-based design.
Computation is fully embedded in discovery. Our CADD services leverage large-scale docking and simulation powered by in-house GPU/CPU infrastructure, while AIDD with FragAI® applies generative AI trained on proprietary structures to propose novel chemotypes. Both feed into a closed make–test–learn cycle with experimental validation.
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