Drug Discovery
From Drug Discovery to True Drug Design
- Built To Order
- Production Ready
Most of the world is focused on Drug Discovery, which involves filtering and selecting molecules from existing databases that are likely to bind to a known biological target. This process is based on approximations, using computational chemistry with classical high-performance computing (HPC) or AI-based methods—both of which are limited by accuracy and reliability.
Drug Design, on the other hand, is the ab-initio creation of entirely new molecular structures engineered to bind to a specific target. Automatski is the only entity capable of true Drug Design at production scale today.
One of the key challenges in drug design is calculating the binding strength (binding affinity) between a candidate molecule and its biological target. This is equivalent to determining the binding free energy, which directly correlates to the local drug concentration required for efficacy—ultimately dictating the therapeutic human dose.
To be useful in compound optimization, such calculations must reach chemical accuracy—within 1 kcal/mol of experimental values. No classical method or AI-based approximation can reliably deliver this.
Automatski’s 300+ Qubit Quantum Simulator and Quantum Annealers are capable of accurately simulating molecular interactions and computing binding affinities at production-grade precision—enabling true ab-initio Drug Design, not just Drug Discovery.
This makes it possible to design new, manufacturable compounds with precisely calibrated therapeutic efficacy from the ground up.