Drug Discovery

Drug Discovery

Main Approaches:

- Computational Chemistry using Approximations (HPC)
- AI based Methods
- Quantum Computing based Methods

The first two methods are unreliable quick and dirty approximations.

Only Quantum Computing can deliver accurate/perfect ab-initio solutions.

But there is a difference between Drug Discovery & Drug Design. Everyone in the world outside Automatski is doing the former. Automatski is the only one which can do the latter.

Drug Discovery - Techniques which can filter and select raw molecules from a database, that will bind to a specific target

Drug Design - On the other hand is ab-initio creation of molecules that can bind to a specific target, which can then be manufactured.

Drug Design

One area where computational chemistry using Quantum Computers can support drug design is the calculation of the binding strength or binding affinity of a compound to the target, which is one of the most important properties of a drug candidate.

The binding affinity is equivalent to the binding free energy between the drug and the target. It directly corresponds to the required local drug concentration at the target, determining drug efficacy.

Therefore, it translates into the projected therapeutic human dose, the most important single parameter during drug design. Computations of the binding strength must be accurate in compound optimisation within 1kcal/mole of experimental values.

*** Automatski' 300+ Qubit Quantum Simulator & Quantum Annealer(s) can deliver this at production scale "Today"