Method for solving molecular docking problem based on QAOA quantum circuit and related device

By constructing and optimizing an M*N qubit QAOA quantum circuit to adapt to the topology of a quantum chip, the problem of low efficiency of the QAOA quantum algorithm in molecular docking problems was solved, and efficient molecular docking calculations on a quantum chip were realized.

CN121684083APending Publication Date: 2026-03-17ORIGIN QUANTUM COMPUTING TECH (HEFEI) CO LTD
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Patent Information

Application Number
CN202411192780.4
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2024-08-28
Publication Date
2026-03-17

AI Technical Summary

Technical Problem

The existing QAOA quantum algorithm cannot function properly on quantum chips due to excessive SWAP gate operations in molecular docking problems, thus failing to efficiently solve molecular docking problems.

Method used

By obtaining the Hamiltonian of the molecular docking problem, a QAOA quantum circuit with M*N qubits is constructed. The quantum circuit is then optimized based on the topology of a real quantum computer. The state of the qubits is used to represent whether the pharmacophore is docked or not. The QAOA quantum circuit is optimized to adapt to the hardware limitations of the quantum chip. Finally, the optimized quantum circuit is run on the quantum chip.

Benefits of technology

The QAOA quantum algorithm was successfully implemented on a physical quantum chip, enabling precise solutions to molecular docking problems. This verified the effectiveness and feasibility of the optimization scheme and promoted the application of quantum computing in molecular docking problems.

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Abstract

The invention discloses a method for solving a molecular docking problem based on a QAOA quantum circuit and a related device. The method comprises the following steps: acquiring a Hamiltonian used for representing the molecular docking problem; a QAOA quantum circuit containing M * N quantum bits is constructed based on the Hamiltonian, and each quantum bit has 1gt; the state represents the butt joint of the first pharmacophore and the second pharmacophore and the 0gt of each quantum bit; the state indicates that the first pharmacophore is not butted with the second pharmacophore; optimizing the QAOA quantum circuit based on the topological structure of the quantum chip of the real quantum computer to obtain an optimized QAOA quantum circuit; the optimized QAOA quantum circuit runs on the basis of a quantum chip of a real quantum computer so as to solve the molecular docking problem. According to the method, the molecular docking problem is solved by optimizing the QAOA quantum circuit, so that the optimal combination mode of the molecular docking problem is obtained, and the accuracy of the operation result of the QAOA quantum circuit is improved.
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