Chugai Pharmaceutical has positioned digital transformation as a key driver of its growth strategy. Among its initiatives, the Advanced Computational Chemistry Group is leading efforts to create small and medium-sized molecule drugs using digital technologies, such as computational chemistry. By leveraging extensive research data and robust infrastructure, this article explores the potential and appeal of drug discovery at Chugai, focusing on how the group accelerates the process with data science.

*Reprinted from Chugai's official talentbook (https://www.talent-book.jp/chugai-pharm). The descriptions and affiliations are current as of December 2024.

Accelerating Small and Medium-Sized Molecule Drug Discovery through Computational Chemistry: Next-Generation Drug Discovery Powered by Data and Digital Transformation

Kanazawa is a member of the Advanced Computational Chemistry Group in the Medicinal Chemistry Research Department. As a data scientist and computer-aided drug design (CADD) researcher, he works on developing small and medium-sized molecule drugs (*1) using digital technology.

 

*1

• ・Small molecule drugs: Pharmaceuticals synthesized through chemical processes
• ・Medium-sized molecule drugs: Compounds situated between small molecules and large molecules (antibodies). These molecules exhibit high specificity and the ability to bind to intracellular targets, positioning them as next-generation pharmaceuticals

 

"The primary mission of the Medicinal Chemistry Research Department is to develop small and medium-sized molecule drugs. Within this department, the Advanced Computational Chemistry Group focuses on data science and computational chemistry.

The Research Division includes several groups dedicated to data science and computational chemistry, each leveraging its specialized expertise to enhance research and development. These groups collaborate to improve research quality and efficiency.

The Advanced Computational Chemistry Group performs a wide range of computational tasks, such as designing candidate small and medium-sized molecules through computational methods and advancing machine learning technologies.

For example, molecular simulations provide precise calculations for designing compounds that optimally bind to disease-related proteins. Computational chemistry helps us understand atomic and molecular phenomena that are difficult to observe directly and aids in the precise design of pharmaceutical molecules."

 

The group’s work is multifaceted, ranging from technology development to promoting drug discovery projects using digital technology. Their contributions are integral to supporting the entire drug discovery process.

 

"In the field of machine learning, we are working on creating models to predict the activity and properties of small and medium-sized molecule compounds. We are also developing models to generate novel compound structures and automate experiments. In the CADD field, we are developing advanced methods such as molecular simulation technology and binding affinity prediction.

Furthermore, beyond technology development, we actively apply these technologies to promote drug discovery projects."

 

Access to abundant experimental data is critical for practicing data science. Kanazawa highlights the advantages of working at Chugai Pharmaceutical:

 

"Our company views DX as a key driver for realizing our growth strategy, 'TOP I 2030,' and has positioned it as a company-wide initiative. This vision and policy are deeply integrated at all levels, creating an environment where proposals for introducing new technologies are readily accepted, providing numerous opportunities to take on advanced projects.

Not only do we have access to extensive small molecule research data accumulated within the Roche Group, but Chugai Pharmaceutical's proprietary medium-sized molecule research data is also increasing year by year. The diverse and vast data obtained from our drug discovery platform is the source of our competitiveness.

Thanks to this favorable environment, I have the opportunity to undertake advanced research and development, which brings me great fulfillment as someone involved in data science."

Toward a Hub for Advanced Research: Growth Fostered by a Technology-Driven Drug Discovery Strategy and a Supportive Work Culture

Kanazawa worked on organic synthesis reaction development and computational chemistry during graduate school. He then worked as a medicinal chemist in a private company, focusing on synthesis and AI drug discovery. After returning to academia for further research, he joined Chugai Pharmaceutical as a data scientist.

 

"After spending about six years at my first company, where I gained comprehensive experience in drug discovery synthesis, I returned to academia to tackle more advanced topics.

In academia, I focused on organic synthesis and computational chemistry, publishing several papers. However, I struggled to allocate enough time to advance research using data science.

At that time, the field of AI was rapidly evolving, particularly with the advent of AlphaFold2 (*2). I realized that acquiring data science expertise would significantly enhance my career prospects. This motivated me to shift my focus to data science and computational chemistry."

 

*2: An AI program developed by DeepMind that predicts the three-dimensional structure of proteins from amino acid sequences.

 

Kanazawa chose to join Chugai Pharmaceutical due to its outstanding approach to DX and its commitment to developing proprietary technologies in the pharmaceutical sector.

 

"When I saw the head of the DX unit actively promoting DX, I was convinced that 'this is the environment I'm looking for.'

Also, our company emphasizes technology-driven drug discovery, where we first develop applicable technologies and then apply them to pharmaceutical research and development. During the job interview, technical questions were discussed for nearly an hour, far exceeding the scheduled time, which reinforced my belief that the company's focus on research and technology aligned with my own values, leading to my decision to join."

 

Since joining Chugai, Kanazawa has leveraged his previous experience while also embracing challenges in new fields. The work-friendly culture, which promotes technology-driven approaches and encourages bottom-up proposals, has supported his growth in an unfamiliar environment.

 

"Chugai Pharmaceutical aims to continuously create innovative new drugs by developing new technologies and applying them to pharmaceutical research and development. In the field of computational chemistry, the company has set long-term goals and nurtures technologies that are considered important from a long-term perspective, including making investments in areas where results may not be immediate.

Furthermore, it's very appealing that proactive, bottom-up proposals are encouraged, regardless of seniority, and the organizational culture readily accepts such proposals. At our company, all employees set goals at the beginning of the fiscal year, and there are regular one-on-one meetings with supervisors to check on progress. Thanks to an environment where sharing current status, consulting about concerns, and receiving advice for next steps is encouraged, I can proceed with my work smoothly."

Achieving Results with Machine Learning Optimization of Experimental Conditions: Toward Drug Discovery Digital Transformation Possible Only at Chugai Pharmaceutical

Since joining Chugai Pharmaceutical, Kanazawa has actively acquired new knowledge and skills. He has already achieved significant results in the field of "organic synthesis × computational chemistry," which he has been pursuing since his second year.

 

"I developed a system that applies machine learning to synthetic chemistry to suggest useful experimental conditions, such as reagents and reaction temperatures.

When dry systems [e.g., digital data analysis] intervene to significantly alter work processes traditionally handled by specialists, resistance often arises. To address this, I provided the system as a web application so that wet researchers conducting life science experiments could seamlessly incorporate dry systems into their traditional research workflows. I believe this approach contributed to its acceptance.

The results, achieved in collaboration with both the Research Division and the Pharmaceutical Technology Division, were recognized. In April 2024, I received the 'Data Scientist of Best Performance Award' at the 'CHUGAI DIGITAL AWARD,' which honors individuals who have undertaken high-level, challenging, and unique initiatives from a data science perspective. The accumulation of extensive research data and well-equipped facilities for accurate experimental data acquisition, such as synthesis and analytical instruments, were also key factors in the successful development.

Moreover, having skilled chemists nearby for direct feedback was invaluable. I believe these results were made possible by Chugai Pharmaceutical's unique technological focus, its supportive environment, and the cooperation of supervisors and colleagues who understand and back new initiatives.

Currently, I am leading the development of a system to automate experiments as part of a project that extends this initiative."

 

In the same year, he also contributed beyond organizational boundaries by sharing an application he independently developed to support pharmaceutical molecule design.

 

"After its internal release, I shared the molecular design application with Roche. The opportunity to influence beyond the company is a key appeal of working at Chugai Pharmaceutical. It provides significant motivation as a researcher."

 

On the other hand, Kanazawa says that learning in new areas continues to drive his growth.

"The Medicinal Chemistry Research Department is where the discovery of small and medium-sized molecules, utilizing our company's proprietary technologies, occurs. This environment makes it easier to identify challenges where data science technologies can be applied, as we closely understand the issues within the chemical drug discovery field.

Additionally, the Advanced Computational Chemistry Group brings together specialists in various fields, including MD [molecular dynamics] calculations, allowing me to closely learn cutting-edge technologies. I have realized that by deeply understanding physicochemical mechanisms and principles, I can conduct more comprehensive data science research."

Toward the Frontier of Drug Discovery Digital Transformation: Creating New Value in Drug Discovery with the Power of Data Science

To create innovative new drugs unique to Chugai Pharmaceutical using digital technology, Kanazawa calls on future colleagues:

 

"Advanced system development skills are crucial for creating new value. I would like to see engineers not only from pharmaceutical companies but also from software companies and AI startups take on challenges, just as they do at Genentech, our group company, where many researchers with software engineering backgrounds are active in the machine learning team.

You can acquire knowledge of chemistry and drug discovery through our company's comprehensive training system. Conditions are also in place for individuals transitioning from other fields, including a supportive working environment and understanding from colleagues. While there are occasions to use English, in-house language training and self-development programs make it easy to improve your English skills.

Furthermore, there are abundant opportunities for learning and growth across departments, including participation in conferences (both domestic and international) and an in-house internship system that allows concurrent positions in other departments. I encourage you to join us with a spirit of challenge."

 

Kanazawa himself has a clear vision for his next goal.

 

"My immediate goal is to develop the system to automate experiments that I am currently working on. In the future, I aim to lead drug discovery projects with the power of data science and contribute to bringing pharmaceuticals to the world.

Additionally, I aspire not only to contribute to the utilization of digital technology in the pharmaceutical industry as a data scientist but also to undertake advanced technology development."

 

The possibilities created by the fusion of digital technology and drug discovery research are limitless. With its strengths in abundant data and advanced technological infrastructure, the Advanced Computational Chemistry Group is pioneering a new era in pharmaceutical development.