Senior Director, AIRx Computational Chemistry

Job Description Takeda Research is constructing a Lab of Tomorrow built on AI, automation, new ways of working, and talent with the singular vision of delivering differentiated medicines to the clinic at speed and cost. To catalyze these efforts, Takeda is creating two complementary units: AI Research Accelerator (AIRx) and Lab Automation & Transformation (LAT). AIRx will consist of a dedicated group of experienced drug hunters with the autonomy of a biotech and the resources of a leading pharmaceutical company. It is designed to incubate the future AI‑powered operating models and deliver candidates to the clinic at industry leading speed and success rates. Purpose Reporting to the Head of AIRx, the AIRx Computational Chemist sits at the scientific heart of AIRx's AI‑first operating model. This role drives in silico molecular design, leverages predictive models, and applies generative chemistry to power rapid DMTA cycles – directly enabling the speed and precision that define the AIRx incubator. Computational chemistry is a first‑order decision‑making function; generative proposals from this role shape synthesis priorities and ultimately affect the path to the clinic. The role is deeply hands‑on, offering a unique opportunity to directly shape candidates that advance to the clinic through close collaboration with the wider AIRx design team. 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 a 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. It is currently classified as “hybrid” by Takeda's Hybrid and Remote Work policy. Takeda Compensation and Benefits Summary Location: Boston, MA U.S. Base Salary Range: $212,000 – $333,190 The estimated salary range reflects an anticipated range for this position. The actual base salary offered may depend on qualification, experience, skills, education, certifications, and location. It will comply with state or local minimum wage requirements. U.S. employees may be eligible for short‑term and/or long‑term incentives, 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, well‑being benefits, up to 80 hours of sick time per calendar year, and up to 120 hours of paid vacation for new hires. 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. It is unlawful in Massachusetts to require or administer a lie detector test as a condition of employment or continued employment. An employer who violates this law shall be subject to criminal penalties and civil liability. #J-18808-Ljbffr JobRx, Inc.