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 of molecules 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 phase estimation 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 Trotterization approach to just a few days
with sparse qubitization, painting a picture of fast and exciting
progress in this nascent field.
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