Deloitte Tohmatsu begins demonstration to identify and accelerate practical application of quantum computers for drug discovery, collaborating with Chugai Pharmaceutical, which has expertise in new drug development

19 November, 2024

Deloitte Tohmatsu Group (Chiyoda-ku, Tokyo, CEO: Kenichi Kimura, hereinafter referred to as “Deloitte Tohmatsu”) believes that for Japanese industries and companies to gain an advantage in quantum computers, which are expected to create a new future, it is essential to determine the timing of their practical application based on specific use cases. With the cooperation of Chugai Pharmaceutical Co., Ltd. (Head office: Tokyo, Representative Director, President & CEO : Osamu Okuda, hereinafter referred to as "Chugai Pharmaceutical"), we have started a demonstration project on the application of quantum computers to rational drug design in the drug discovery field, where social implementation of quantum computers is desired.

In this rational drug design, a computer reproduces the drug action at the atomic level and designs a new drug based on the simulation results. Through this demonstration, we will assume specific use cases and algorithms for rational drug design, and combine the estimation of hardware resources such as the number of qubits^*1 and the number of quantum gates^*2 that will be required in the future with the roadmap for hardware development and evolution, with the aim of promoting the software technology development to identify and accelerate the timing of the practical application.

*1 Qubit: The basic unit of information in a quantum computer. While a conventional computer holds information in a 0 or 1 state, a qubit can hold both 0 and 1 states simultaneously due to the principle of quantum superposition. The more qubits a quantum computer has, the more powerful it is at processing and solving complex problems.

*2 Quantum gate: A basic unit that changes the state of a qubit and performs arithmetic operations, equivalent to a logic gate (AND, OR, NOT, etc.) in a conventional computer. These are combined to construct a quantum circuit and perform calculations. The larger the number of gates, the more complex and long the operation, while the greater the chance of error of the operation.

Background - Journey to the Era of Fault-Tolerant Quantum Computers

Regarding error correction, one of the major technical issues for the practical application of quantum computer hardware, various breakthroughs have been made, including the demonstration of an error correction algorithm on a real machine in December 2023. The possibility of realizing a fault-tolerant quantum computer (hereinafter referred to as “FTQC”) equipped with error correction as an established technology is increasing. FTQC is attracting attention as the ultimate quantum computer that can efficiently solve complex problems that are difficult to solve with conventional computers in fields such as drug discovery, new material development, and cryptanalysis. In the development of new drugs, accurate estimation of the binding affinity of drugs with target proteins that cause diseases is expected to enable rational drug design and lead to faster and more efficient drug discovery.

Overview of Demonstration - Demonstration toward Application of Quantum Computer to rational drug design

In this demonstration, Deloitte Tohmatsu, who is well versed in global trends in the quantum field and has expertise in quantum algorithms, will collaborate with Chugai Pharmaceutical, which has expertise in drug discovery, to demonstrate the practicality of FTQC. This will accelerate the practical application of quantum computers to rational drug design and lead to innovation in the drug discovery process.

• Demonstration Period: August 2024 to June 2025 (planned)
• Demonstration Method: We will verify a simulation method called quantum chemical calculation^*1 by using a quantum simulator imitated on a current classical computer. Although the range of calculations that can be performed with this simulator is limited, it is possible to estimate the impact and hardware resources of FTQC. In the process, we will establish and combine the modeling of the interaction between the target protein and the drug in quantum chemical calculation and the dimensionality compression technology to reduce the hardware resources required for the simulation of the binding between the target protein and the drug. This is expected to lead to the early realization of the practical application of quantum computers for rational drug design Deloitte Tohmatsu has accumulated technical knowledge through the framework of the Sustainable Quantum AI (SQAI) Research Center (the Program on Open Innovation Platforms for Industry-academia Co-creation supported by Japan Science and Technology Agency) with the support of Project Associate Professor Kenji Sugisaki at Keio University, who is a leading expert in the field of FTQC and quantum chemistry, and will utilize the knowledge for this demonstration.
• Expected results: Estimate hardware requirements such as the number of qubits and quantum gates required in the era when FTQC will be practically superior and connect with hardware development trends in the world to predict when and what practical applications are expected in drug discovery.

*1 Quantum chemical calculations: Quantum chemical calculations predict the structure and properties of molecules based on the laws of physics by analyzing the interactions and dynamics of atoms and electrons in detail. This makes it possible to predict the binding affinity between drug candidates and target proteins without experiments. However, to calculate the binding affinity with high accuracy, the calculation time increases exponentially in proportion to the size of the molecule to be handled, so that a conventional computer may require hundreds or thousands of years. Quantum computers are expected to dramatically reduce the computation time while maintaining high accuracy.

Figure. Flow toward early practical application of quantum computers in drug discovery

Deloitte Tohmatsu's Quantum Initiatives

Deloitte Tohmatsu is focused on quantum technology, which is expected to create a new future, and aims to be the first in the world to promote its implementation in business with Japanese industries and companies. In 2023, we welcomed Masayoshi Terabe, a leading expert in the quantum field, and with 50 people in Japan, we are actively developing initiatives in the quantum field, including technology demonstration, in cooperation with 700 overseas experts of Deloitte. In the medical field, it is possible to support the business implementation of quantum technologies in pharmaceutical companies with experts with experience in pharmaceutical research and expertise in the technology field of the pharmaceutical industry such as AI drug discovery.