Senior Director, AIRx Computational Chemistry

About the role

The Executive Director, Computational Chemistry role within Takeda Research is part of the AIRx unit, which aims to accelerate the development of new medicines using AI, automation, and innovative working practices. Reporting to the Head of AIRx, this role is pivotal in driving in silico molecular design, leveraging predictive models, and applying generative chemistry to support rapid Drug Metabolism and Toxicology (DMTA) cycles.

Responsibilities

• 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

• Based in Cambridge, MA
• Position classified as “hybrid” under Takeda’s Hybrid and Remote Work policy
• Base salary range: $238,000.00 - $374,000.00
• Short-term and long-term incentives available
• Medical, dental, vision insurance, 401(k) plan, company match, short-term and long-term disability coverage, basic life insurance, tuition reimbursement program, paid volunteer time off, company holidays, and well-being benefits
• Up to 80 hours of sick time and 120 hours of paid vacation available