The Future of Drug Discovery: Integrating Human, AI and Robotics
How far can AI-driven drug discovery go, and where is it headed next?
While many pharmaceutical companies are ramping up investments in AI-powered drug discovery, Astellas has been ahead of the curve, integrating AI into its drug development processes since 2019. The company’s innovative "Human-in-the-Loop” platform is central to this effort, which seamlessly integrates human expertise, AI, and robotics to accelerate drug discovery.
This AI-driven approach, developed by a cross-functional team spanning research, platform development, and digital innovation, marks a major shift in how Astellas creates new medicines.
For an inside look at this team and Astellas’ advanced AI-driven drug discovery process, watch the video and read more below.
Overcoming AI Skepticism to Drive Innovation
AI drug discovery project team members (from left to right)
Kenji Negoro (Head, Platform Sciences & Modalities, Oncology Research)
Kenichi Mori (Lead, Modality Informatics, DigitalX)
Ikumi Kuriwaki (Team Lead, Dx-Chemistry, Platform Sciences & Modalities, Oncology Research)
Takanori Koike (Head, Drug Discovery Unit I, Innovation Labs Astellas Therapeutics Accelerator)
At Astellas, the AI drug discovery project team played a crucial role in helping researchers overcome their initial hesitance to adopt AI technology in the drug discovery process. “One of our biggest adoption challenges in the early stages of AI was figuring out how to ensure colleagues would leverage AI and effectively use it in practice” said Kenichi Mori, Lead, Modality Informatics, DigitalX. To address this challenge, the project team implemented two key approaches. The first approach involved piloting an AI-integrated platform with a small group of researchers. Their feedback helped refine the system. The second approach focused on integrating digital technology into our “Human-in-the-Loop” platform. This digital technology helped streamline tasks such as data collection and research material preparation, making these processes more efficient and significantly reducing workload for researchers.
As researchers used the platform, iterative data collection enhanced AI prediction accuracy, driving broader adoption over two years. Today, it is widely used in small- and medium-molecule drug discovery within Astellas' R&D organization. "The adoption of new technologies varies from person to person, and simply telling someone to use a new platform is not convincing enough,” said Ikumi Kuriwaki, Team Lead, Dx-Chemistry, Platform Sciences & Modalities, Oncology Research. “Breaking down silos between departments was a key factor in the project’s success and helping team members understand the technological benefits."
Accelerating Drug Discovery with AI and Robotics
Drug development is a lengthy and complex journey, often taking 9 to 16 years, with a success rate for small molecules of only 1 in 23,000 in Japan.* However, by leveraging AI, Astellas employees have reduced the time needed to refine an initial compound (a hit compound) into a viable drug candidate by approximately 70% compared to traditional methods. This accelerated timeline allows Astellas to provide greater VALUE to patients around the world.
In addition, the "Human-in-the-Loop" platform has led to unexpected discoveries, with AI identifying promising compounds that may have been overlooked using traditional selection methods. This platform generates compounds along with their pharmacological activities and pharmaceutical properties in a clear format, enabling researchers to identify the most promising high-efficacy compounds with strong drug potential.
The platform also incorporates robotic automation for compound synthesis and allows for remote evaluation of the pharmacological effects of synthesized compounds. By automating repetitive tasks, Astellas researchers can dedicate more time to creative works such as deriving deeper insights from experimental results and generating innovative ideas for drug discovery.
"We have reached a point where an AI-designed, predicted and robot-synthesized compound is advancing to clinical trial,” said Kenji Negoro, Head, Platform Sciences & Modalities, Oncology Research. “By fully leveraging this platform, we have turned AI-driven drug discovery into a tangible reality. The recognition we are receiving from external institutions further validates the impact of our efforts."
Project team member Takanori Koike, Head, Drug Discovery Unit I, Innovation Labs Astellas Therapeutics Accelerator, further explains: “As AI technology becomes more prevalent, researchers have found a balance in determining which tasks to delegate to AI and which should remain in human hands. This balance has significantly enhanced the user experience and contributed to the overall success of AI implementation.”
Pushing the Boundaries of Science
In addition to our AI drug discovery platform, Astellas is incorporating additional AI tools across the organization to enhance innovation and efficiency throughout the entire value chain. This integration spans various areas including research, development, manufacturing, commercialization, business development and lifecycle management.
Nick Eshkenazi, Chief Digital & Transformation Officer (CDTO) at Astellas, emphasizes the importance of this cross functional approach.
As the need to strengthen AI-driven drug discovery capabilities grows, Astellas is now leveraging AI technology in research and development and actively recruiting highly specialized talent, including data scientists and experts in robotics algorithms, explains Chief Research & Development Officer (CRDO) Tadaaki Taniguchi.
Looking ahead, we are confident that Astellas' ongoing investment in AI will further enhance our capabilities, drive innovation and ultimately address the evolving needs of patients while improving health outcomes. By integrating advanced AI technologies, we can streamline processes and develop more effective therapies.
This ongoing commitment to AI not only allows Astellas to expand its knowledge base but also helps attract new talent to support these critical functions. As we continue to build our expertise in AI, we aim to foster a culture of innovation that empowers our teams to explore new possibilities in drug discovery and development.
* Source: 2024 Japan Pharmaceutical Manufacturers Association Guide
Reference: Prepared based on JPMA DATA BOOK 2024
Learn more about Astellas' initiatives in AI-driven drug discovery
Astellas DX Strategy Series Vol.2: Drug Discovery Platform Integrating Humans, AI, and Robots
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Creating innovative medicines through collaboration between AI and humans
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