Senior Scientist, AI-Driven Drug Discovery

Takeda; Boston (MA); On-site; USD 129,000 - 215,000; Full time

Job summary

Takeda is seeking a skilled cheminformatic scientist to join its cheminformatics team in Cambridge, MA. The role focuses on combining cheminformatics, computational chemistry and ML to accelerate drug design, collaborating with global teams in medicinal chemistry, DMPK and AI/ML to define a roadmap for computational tools that empower chemists.

You will develop agentic AI solutions, build predictive models, establish MLOps pipelines, and enable scalable search across ultra-large chemical

Qualifications

• PhD in Computational Chemistry, Cheminformatics, Computer Science or related disciplines, with 2+ years of pharma/biotech experience.
• Demonstrated experience developing and applying agentic AI systems in drug discovery, integrating databases, foundation models, and multi-step workflows.
• Hands-on experience with MLOps, including workflow orchestration, CI/CD, model registries, monitoring and deployment in cloud/HPC.

Responsibilities

• Develop agentic AI solutions for drug discovery integrating design, data analysis and tools.
• Identify opportunities to accelerate the DMTA cycle with predictive models for molecule design.
• Establish and maintain MLOps pipelines and model lifecycle management.
• Build, maintain and enable search/analytics across ultra-large chemical databases.
• Stay updated with trends in computational chemistry and ML for drug discovery.
• Serve as a thought partner to drive chemistry strategies aligned with Takeda’s goals.

Skills

Python

R

C/C++

CI/CD

MLOps

RDKit

Cloud computing

Distributed computing

Education

PhD in Computational Chemistry

Tools

RDKit

CI/CD pipelines

Job description

Takeda is seeking a skilled cheminformatic scientist to join its cheminformatics team in Cambridge, MA. The role focuses on combining cheminformatics, computational chemistry and ML to accelerate drug design, collaborating with global teams in medicinal chemistry, DMPK and AI/ML to define a roadmap for computational tools that empower chemists.

You will develop agentic AI solutions, build predictive models, establish MLOps pipelines, and enable scalable search across ultra-large chemical