A perspective on the current state-of-the-art of quantum computing for drug discovery applications

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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• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Atomic Quantum Technologies for Quantum Matter and Fundamental Physics Applications
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• Hückel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding
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• Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
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• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
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• Distributed quantum error correction based on hyperbolic Floquet codes
• Superconducting Qubit Readout Using Next-Generation Reservoir Computing
• Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training
• Approximate Quadratization of High-Order Hamiltonians for Combinatorial Quantum Optimization
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• Blockwise Optimization for Projective Variational Quantum Dynamics (BLOP-VQD): Algorithm and Implementation for Lattice Systems
• Metrics for spin-based computing
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• Energy Spectra of Compressed Quantum States