Senior Cheminformatics Scientist — AI-Driven Drug Design

Takeda; Boston (MA); On-site; USD 137,000 - 215,000; Full time

Job summary

Takeda is seeking a skilled cheminformatic scientist to join its cheminformatics team in the Boston/Cambridge area. You will drive a prediction-first culture by integrating cheminformatics, computational chemistry, and ML to accelerate drug design.

You will collaborate with global teams to define a roadmap for computational tools enabling medicinal chemists to innovate. You will build scalable AI-driven workflows, establish MLOps pipelines, manage large chemical databases, and lead initiatives

Qualifications

• PhD with 2+ years of pharma/biotech experience.
• Experience integrating chemical and biological databases, foundation models, and multi-step workflows.

Responsibilities

• Develop and apply agentic AI solutions for drug discovery, including autonomous or human-in-the-loop workflows.

Skills

Python

R

C/C++

MLOps

Agentic AI

Distributed computing

Vector search

Education

PhD in Computational Chemistry/Cheminformatics/CS

Tools

RDKit

Cloud storage

Vector search

Chemical indexing

CI/CD

Job description

Takeda is seeking a skilled cheminformatic scientist to join its cheminformatics team in the Boston/Cambridge area. You will drive a prediction-first culture by integrating cheminformatics, computational chemistry, and ML to accelerate drug design.

You will collaborate with global teams to define a roadmap for computational tools enabling medicinal chemists to innovate. You will build scalable AI-driven workflows, establish MLOps pipelines, manage large chemical databases, and lead initiatives