Research Senior Scientist, Cheminformatics Full-time

Cheminformatic Scientist

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.

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.

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.

The position will be based in Cambridge, MA.

Boston, MA

U.S. Base Salary Range: $137,000.00 – $215,270.00

Takeda is proud in its commitment to creating a diverse workforce and providing equal employment opportunities to all employees and applicants for employment without regard to race, color, religion, sex, sexual orientation, gender identity, gender expression, parental status, national origin, age, disability, citizenship status, genetic information or characteristics, marital status, status as a Vietnam era veteran, special disabled veteran, or other protected veteran in accordance with applicable federal, state and local laws, and any other characteristic protected by law.