Finding the right starting points is the foundation of every successful drug discovery program. At CrystalsFirst®, we bring together proprietary technologies that seamlessly integrate high-throughput experimentation with AI. SmartSoak® crystallographic screening, SmartSpin® ultra-fast NMR, and our FragAI® generative AI are combined to uncover and validate chemical matter. By uniting direct structural observation with in silico design in a single workflow, we ensure every project begins with confidence.
Our proprietary SmartSoak® technology turns crystallography into a high-throughput hit discovery engine. It is first of its kind technology enabling the setup of soaking systems 10X faster compared to the industry standard. By soaking fragments directly into protein crystals, SmartSoak® delivers unambiguous 3D binding events at high-quality. This enables the discovery of novel scaffolds, allosteric binders, and new conformations that expand the accessible chemical space for design.
With SmartSpin® ultra-fast NMR screening, fragment binding is detected in seconds instead of hours. Using light-induced hyperpolarization, SmartSpin® achieves up to 50–100× faster throughput than conventional NMR while using far less material. It reliably identifies even weak or transient binders, ensuring the identification of promising binders.
Our CADD services bring decades of structural modeling expertise into hit discovery. Large-scale GPU/CPU-powered docking and molecular simulations allow us to explore millions of compounds virtually. Hits identified in silico are prioritized using advanced scoring functions and seamlessly validated with our experimental workflows.
The in-house FragAI platform applies 3D-aware generative AI to propose novel chemotypes that perfectly match target structures. Operating in a closed make–test–learn loop with our experimental data, AIDD accelerates hit discovery and transforms early fragments into leads.
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