Intelligent pharmaceutical patent search on a near-term gate-based quantum computer

Pei-Hua Wang,Jen-Hao Chen,Yufeng Jane Tseng

doi:10.1038/s41598-021-04031-y

Pei-Hua Wang, Jen-Hao Chen + Show 1 more

Open Access

https://doi.org/10.1038/s41598-021-04031-y

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Abstract

Pharmaceutical patent analysis is the key to product protection for pharmaceutical companies. In patent claims, a Markush structure is a standard chemical structure drawing with variable substituents. Overlaps between apparently dissimilar Markush structures are nearly unrecognizable when the structures span a broad chemical space. We propose a quantum search-based method which performs an exact comparison between two non-enumerated Markush structures with a constraint satisfaction oracle. The quantum circuit is verified with a quantum simulator and the real effect of noise is estimated using a five-qubit superconductivity-based IBM quantum computer. The possibilities of measuring the correct states can be increased by improving the connectivity of the most computation intensive qubits. Depolarizing error is the most influential error. The quantum method to exactly compares two patents is hard to simulate classically and thus creates a quantum advantage in patent analysis.

Highlights

Pharmaceutical patent analysis is the key to product protection for pharmaceutical companies
The proposed end-to-end quantum circuit for the drug patent comparison was able to output the correct answer from the quantum simulator, proving that this concept could be used in the future
With the proper mapping of chemical structure transformation as the inputs and the proposed algorithm implemented by quantum circuits, a quantum computer can improve the drug patent comparison performance compared to the classical approach

Summary

Introduction

Pharmaceutical patent analysis is the key to product protection for pharmaceutical companies. A Markush structure is a standard chemical structure drawing with variable substituents. The most dramatic example is Shor’s algorithm for factoring numbers in polynomial time[7]. Another example is Grover’s algorithm, which offers a quadratic speedup[8]. The Markush structure is commonly u sed[10]. A Markush structure consists of an invariant core structure and variate substructures called R groups. The combination of R groups gives pharmaceutical patents the power to claim an enormous number of compounds in one statement. Modern patent claims include Markush structures to protect a series of structurally related compounds. The number of compounds in pharmaceutical patent claims can exceed 1 010.

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