Research Senior Scientist, Cheminformatics

3316 Takeda Development Center Americas•Boston, MA

3d•Onsite

About The Position

We are seeking a highly skilled Senior Scientist in Cheminformatics to join our team. This role involves developing and applying agentic AI systems in drug discovery, integrating various databases, models, and computational tools. You will be instrumental in building and maintaining large-scale chemical databases and deploying predictive tools to accelerate the drug discovery process.

Requirements

PhD in Computational Chemistry, Cheminformatics, Computer Science or related disciplines.
2+ years of experience in a pharmaceutical or biotech setting.
Demonstrated experience developing and applying agentic AI systems in drug discovery.
Hands-on experience with MLOps and model lifecycle management.
Solid programming and scripting capabilities (e.g., Python, R, C/C++).
Strong expertise in cheminformatics toolkits such as RDKit.
Comprehensive knowledge of the DMTA cycle.

Nice To Haves

Familiarity with cloud storage, vector search, and chemical indexing.

Responsibilities

Develop and apply agentic AI systems in drug discovery.
Integrate and orchestrate chemical and biological databases, foundation models, scientific software tools, and multi-step computational workflows.
Implement and manage MLOps practices, including workflow orchestration, CI/CD, model registries, monitoring, version control, and deployment.
Build, maintain, and search ultra-large chemical databases using scalable data engineering, distributed computing, and high-performance search technologies.
Design and automate scalable computational workflows using programming and scripting languages.
Deploy predictive tools across the Design-Make-Test-Analyze (DMTA) cycle.
Lead strategic initiatives to accelerate the DMTA cycle.