Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

Area of Science:

• Computational chemistry
• Quantum computing
• Pharmaceutical research

Background:

• Computational chemistry is vital in drug discovery.
• Quantum computing is rapidly advancing, promising unprecedented computational power for chemical research.
• Simulating complex molecular systems is currently computationally prohibitive.

Purpose of the Study:

• To explore the near-future applications of quantum computation for pharmaceutical challenges.
• To estimate the quantum computational cost for simulating protein-drug interactions.
• To describe the required error-corrected quantum architecture.

Main Methods:

• Comparison of state-of-the-art quantum algorithms' scaling properties.
• Estimation of quantum computational cost for simulating embedding regions of a protein-drug complex (Ibrutinib).
• Description of necessary error-corrected quantum computing architectures.

Main Results:

• Novel estimates for quantum computational cost were developed.
• Simulating 50-orbital/electron active spaces is feasible.
• Sparse qubitization reduces calculation time from over 1000 years to a few days.

Conclusions:

• Quantum computing is poised to revolutionize pharmaceutical research.
• Recent quantum algorithms dramatically decrease computational resource requirements.
• The field is progressing rapidly towards practical applications in drug discovery.