CRYSTALSFIRST® AIDD service harnesses state-of-the-art artificial intelligence to accelerate the design of novel therapeutics. At its core is our proprietary FragAI platform – a 3D-aware generative AI that leverages high-resolution structural data to rapidly design and optimize potent, and optimized small molecules. Unlike black-box AI solutions that rely solely on public data, our approach integrates real experimental protein–ligand structures of our SmartSoak®-technology and X-ray crystallography platform into the AI workflow, ensuring predictions are grounded in reality. This “structure-first paradigm” enables identification of lead candidates for even challenging “undruggable” targets with greater confidence and speed.
By merging advanced machine learning with deep expertise in structural biology, CRYSTALSFIRST® AIDD platform shortens discovery cycles while boosting success rates. Our MAGNET platform’s closed-loop of experimental screening (using SmartSoak®) followed by AI design allows iterative refinement of hits into high-quality leads.
Through AIDD, biotech and pharma partners gain a competitive edge, accessing innovative molecules tailored to their targets with unparalleled efficiency.