Drug design on quantum computers

Abstract

Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to drug design, discusses where they could transform industrial research and elaborates on what is needed to reach this goal.

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Cited by in corpus (22)

• The state of quantum computing applications in health and medicine
• A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
• A universal neutral-atom quantum computer with individual optical addressing and non-destructive readout
• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
• High ground state overlap via quantum embedding methods
• Quantum-machine-assisted Drug Discovery
• Calculating the energy profile of an enzymatic reaction on a quantum computer
• Quantum Dynamics Simulation of the Advection-Diffusion Equation
• On the Impact of Classical and Quantum Communication Networks Upon Modular Quantum Computing Architecture System Performance
• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• Efficient Learning of Long-Range and Equivariant Quantum Systems
• Optimal Particle-Conserved Linear Encoding for Practical Fermionic Simulation
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• Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
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• Topology-Aware Block Coordinate Descent for Qubit Frequency Allocation of Superconducting Quantum Processors
• Data Efficient Prediction of excited-state properties using Quantum Neural Networks
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• Matrix Product State on a Quantum Computer
• Qubit frugal entanglement determination with the deep multi-scale entanglement renormalization ansatz
• Energy Spectra of Compressed Quantum States