Computer-Aided & AI-Driven Drug Design

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.

Computer-Aided Drug Design (CADD)

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.

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AI-Driven Drug Design (AIDD)

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.

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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.