Director, AIRx Medicinal Chemistry

Director, AIRx Medicinal Chemistry – Takeda Research

Takeda Research is building the Discovery Automation & Robotics (DAR) group and the AI Research Accelerator (AIRx). The AIRx Medicinal Chemistry team focuses on AI‑enabled molecular design, applying deep structure‑activity relationship (SAR) judgment and directing contract research organization (CRO) synthesis to close drug‑material‑treatment‑analysis (DMTA) cycles faster than traditional discovery teams.

You will work at the frontier of AI‑enabled molecular design: evaluating generative proposals, applying deep SAR judgment, and directing CRO synthesis to close DMTA cycles faster than any traditional discovery team. This is pure drug‑design work, no synthetic bench and no compound store, relying on expert chemistry thinking at maximum velocity.

• Design and optimize drug candidates using deep SAR intuition, multi‑parameter optimization, and ADME‑embedded design principles.
• Integrate AI/ML‑generated design proposals with medicinal chemistry judgment, critically evaluating computational outputs.
• Partner closely with Computational Chemistry colleagues to close DMTA cycles rapidly and contribute to next design iterations.
• Provide strategic oversight of CRO synthesis programs: define compound lists, review synthetic routes, and ensure quality and delivery timelines.
• Embed selectivity, develop ability, and intellectual‑property considerations into design decisions from the outset.
• Interpret structural biology data (X‑ray, cryo‑EM) in partnership with Structural Biology contacts to guide optimization.
• Stay current with competitive chemical matter and emerging chemistry approaches; proactively apply new methods.
• Contribute to AI/ML training datasets by ensuring experimental data is captured in standardized, decision‑ready format.

• PhD in medicinal chemistry or organic chemistry, 10+ years of drug‑discovery experience with a strong track record in lead optimization and candidate nomination; or MS with 16+ years experience; or BS with 18+ years experience.
• Demonstrated expertise in SAR‑driven design, ADME optimization, and multi‑parameter optimization across multiple programs.
• Experience directing CRO‑based chemistry programs, including synthetic route planning and vendor oversight.
• Working knowledge of AI/ML design tools and the ability to critically interpret and challenge computational outputs.
• Familiarity with structure‑based drug design and the ability to read and apply protein‑ligand structural data.
• Experience in one or more therapeutic areas across the Takeda Research portfolio is preferred.
• Operated in SWAT teams, rapid‑response or focused asset teams, demonstrating an ability to work productively under urgency.

The position will be based in Cambridge, MA and is classified as “hybrid” under Takeda’s Hybrid and Remote Work policy.

For

Location:

Boston, MA (U.S.)

• Base Salary Range: $ – $.
• Actual base salary depends on qualifications, experience, skills, education, certifications, and location.
• U.S. employees may be eligible for short‑term and long‑term incentives.
• Benefits include medical, dental, vision insurance, a 401(k) plan with company match, short‑term and long‑term disability coverage, basic life insurance, tuition reimbursement, paid volunteer time off, company holidays, well‑being benefits, up to 80 hours of sick time per year, and paid vacation (up to 120 hours for new hires).

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.