A perspective on the current state-of-the-art of quantum computing for
drug discovery applications
- URL: http://arxiv.org/abs/2206.00551v2
- Date: Mon, 20 Mar 2023 10:51:39 GMT
- Title: A perspective on the current state-of-the-art of quantum computing for
drug discovery applications
- Authors: Nick S. Blunt, Joan Camps, Ophelia Crawford, R\'obert Izs\'ak,
Sebastian Leontica, Arjun Mirani, Alexandra E. Moylett, Sam A. Scivier,
Christoph S\"underhauf, Patrick Schopf, Jacob M. Taylor, and Nicole Holzmann
- Abstract summary: Quantum computing promises to shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations.
We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms.
We provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein-drug complex.
- Score: 43.55994393060723
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Computational chemistry is an essential tool in the pharmaceutical industry.
Quantum computing is a fast evolving technology that promises to completely
shift the computational capabilities in many areas of chemical research by
bringing into reach currently impossible calculations. This perspective
illustrates the near-future applicability of quantum computation to
pharmaceutical problems. We briefly summarize and compare the scaling
properties of state-of-the-art quantum algorithms, and provide novel estimates
of the quantum computational cost of simulating progressively larger embedding
regions of a pharmaceutically relevant covalent protein-drug complex involving
the drug Ibrutinib. Carrying out these calculations requires an error-corrected
quantum architecture, that we describe. Our estimates showcase that recent
developments on quantum algorithms have dramatically reduced the quantum
resources needed to run fully quantum calculations in active spaces of around
50 orbitals and electrons, from estimated over 1000 years using the
Trotterisation approach to just a few days with sparse qubitisation, painting a
picture of fast and exciting progress in this nascent field.
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