Modern drug discovery requires the ability to explore vast chemical space with precision and speed. At CrystalsFirst®, our computational drug design services combine decades of expertise in structure-based modeling with cutting-edge generative AI to deliver novel, IP-ready molecules tailored to the most challenging targets. These approaches are fully integrated with our MAGNET discovery engine, ensuring every prediction is grounded in high-quality experimental data.
With roots in the pioneering work of Prof. Gerhard Klebe’s group, our CADD services bring unmatched expertise in docking, scoring, and molecular simulations. Supported by in-house GPU/CPU infrastructure, we run large-scale virtual screens and molecular dynamics simulations to identify and prioritize compounds. By integrating directly with structural biology, CADD delivers ranked hits ready for validation and rapid progression.
Our proprietary FragAI® platform is a 3D-aware generative AI trained on CrystalsFirst’s own structural data. Unlike black-box AI models, FragAI® designs molecules directly in the context of validated protein–ligand structures, creating novel chemotypes optimized for potency, selectivity, and synthetic feasibility. Operating in a closed loop with experimental validation, AIDD accelerates the transition from fragment and hits to high-quality leads.
Together, CADD and AIDD provide the computational backbone of the MAGNET® platform — blending established modeling expertise with next-generation AI to unlock novel chemical matter and de-risk discovery pipelines.
Subscribe to stay tuned