Executive Director, AIRx Computational Chemistry

Purpose

The Executive Director, Computational Chemistry role within AIRx sits at the scientific heart of the AI-first operating model. This role drives in silico molecular design, leverages predictive models, and applies generative chemistry to power rapid DMTA cycles.

Accountabilities

• Apply generative AI, structure-based design, free energy perturbation, and predictive ML models to design and prioritize chemical matter
• Partner closely with Medicinal Chemists to translate computational outputs into actionable synthesis priorities; challenge and be challenged in equal measure
• Lead and oversee virtual screening campaigns, ADMET predictions, and selectivity assessments to inform and accelerate design decisions
• Contribute to building and refining AI/ML model training datasets from AIRx experimental outputs
• Develop and maintain computational workflows that increase team speed and reproducibility
• Interpret and integrate structural biology data (X-ray, cryo-EM) into computational design strategies
• Communicate complex computational findings clearly to cross-disciplinary colleagues and governance forums
• Stay current with advances in generative AI, protein structure prediction, and ML methods; proactively apply new approaches

Qualifications & Competencies

• PhD in computational chemistry, cheminformatics, biophysics, or closely related discipline
• 12–15+ years of drug discovery experience with demonstrated track record of computational impact on programs
• Proficiency across computational tools: molecular docking, MD simulation, FEP, QSAR/ADMET modeling
• Strong coding skills (Python required); experience building and deploying ML models in a drug discovery context
• Experience with structure-based drug design; ability to interpret crystallography or cryo-EM data
• Experience applying generative AI or large language models to molecular design preferred
• Collaborative, communicative, and comfortable at the wet/dry scientific interface

ADDITIONAL INFORMATION

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

Pay

Takeda Compensation and Benefits Summary
The U.S. based employees may be eligible for short-term and/ or long-term incentives. U.S. based employees may be eligible to participate in medical, dental, vision insurance, a 401(k) plan and company match, short-term and long-term disability coverage, basic life insurance, a tuition reimbursement program, paid volunteer time off, company holidays, and well-being benefits, among others. U.S. based employees are also eligible to receive, per calendar year, up to 80 hours of sick time, and new hires are eligible to accrue up to 120 hours of paid vacation.

EEO Statement

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.