Research Senior Scientist, Cheminformatics

Objective / Purpose

We are seeking a skilled cheminformatic scientist to join Takeda’s cheminformatics team. This role will be key to fostering a “prediction-first” culture, integrating cheminformatics, computational chemistry, and machine learning to accelerate drug design. The candidate will collaborate closely with global teams in medicinal chemistry, DMPK, and AI/ML, defining a roadmap for computational tools that empower medicinal chemists to drive innovation.

Accountabilities

• Design, automate and deploy cheminformatics workflows and visualization dashboards to support drug discovery projects.
• Identify opportunities throughout the DMTA cycle where predictive tools can drive acceleration. Build predictive models for molecule design and optimization. Extract medchem design knowledge from large-scale chemical and biological datasets.
• Stay updated with emerging trends in computational chemistry and machine learning as applied to drug discovery. Implement and execute innovative computational methodologies and tools such as AI-based drug discovery, generative chemistry, synthesizable chemical space exploration, DNA Encoded Library (DEL) data analysis and DEL/ML application.
• Serve as a trusted thought partner, helping to drive ideation and execution of innovative chemistry strategies that meet Takeda’s therapeutic goals.

Education & Competencies (Technical and Behavioral)

• PhD in Computational Chemistry, Cheminformatics, Computer Science or related disciplines, with 2+ years of experience in pharmaceutical or biotech setting.
• Solid programming and scripting capabilities (e.g., Python, R, C/C++) with a proven ability to design and automate scalable computational workflows. Strong expertise in cheminformatics toolkits such as RDKit
• Comprehensive knowledge of the DMTA cycle with demonstrated success in deploying predictive tools across the design process. Experience leading strategic initiatives to accelerate DMTA cycle.
• Experience with DEL data analysis and Multi-task DL method is a strong plus.

Additional Information

• The position will be based in Cambridge, MA
• Takeda Compensation and Benefits Summary