Senior Director, AIRx Computational Chemistry
Takeda
June 25, 2026
Remote friendly (Boston, MA)
United States
$212,000 - $333,190 USD yearly
Clinical Research and Development
Purpose
Reporting to the Head of AIRx, the AIRx Computational Chemist drives in silico molecular design, predictive modeling, and generative chemistry to power rapid DMTA cycles and shape what gets synthesized, deprioritized, and ultimately reaches the clinic.
Accountabilities
- Apply generative AI, structure-based design, free energy perturbation, and predictive ML models to design and prioritize chemical matter
- Partner with Medicinal Chemists to translate computational outputs into actionable synthesis priorities
- Lead and oversee virtual screening campaigns, ADMET predictions, and selectivity assessments
- Build and refine AI/ML training datasets from AIRx experimental outputs
- Develop and maintain computational workflows for speed and reproducibility
- Interpret and integrate X-ray and cryo-EM structural biology data into design strategies
- Communicate complex findings to cross-disciplinary colleagues and forums
- Stay current with advances in generative AI, protein structure prediction, and ML methods
Qualifications & Competencies
- PhD in computational chemistry, cheminformatics, biophysics, or closely related field
- 12–15+ years drug discovery experience with computational impact
- Proficiency in molecular docking, MD simulation, FEP, and QSAR/ADMET modeling
- Strong Python coding skills; experience building/deploying ML models in drug discovery
- Structure-based drug design experience; ability to interpret crystallography or cryo-EM data
- Generative AI/LLM experience preferred
- Collaborative and comfortable across wet/dry science interface
Additional Information
- Based in Cambridge, MA (hybrid)
Compensation and Benefits (as stated)
- U.S. base salary range: $212,000.00 - $333,190.00
- Potential eligibility: short-/long-term incentives; medical/dental/vision; 401(k) and match; disability; life insurance; tuition reimbursement; paid volunteer time off; company holidays; well-being benefits; up to 80 hours sick time/year; up to 120 hours paid vacation (new hires)
Application instructions
- By clicking “Apply,” your employment application process with Takeda will commence and your information will be processed per Takeda’s Privacy Notice and Terms of Use.
Reporting to the Head of AIRx, the AIRx Computational Chemist drives in silico molecular design, predictive modeling, and generative chemistry to power rapid DMTA cycles and shape what gets synthesized, deprioritized, and ultimately reaches the clinic.
Accountabilities
- Apply generative AI, structure-based design, free energy perturbation, and predictive ML models to design and prioritize chemical matter
- Partner with Medicinal Chemists to translate computational outputs into actionable synthesis priorities
- Lead and oversee virtual screening campaigns, ADMET predictions, and selectivity assessments
- Build and refine AI/ML training datasets from AIRx experimental outputs
- Develop and maintain computational workflows for speed and reproducibility
- Interpret and integrate X-ray and cryo-EM structural biology data into design strategies
- Communicate complex findings to cross-disciplinary colleagues and forums
- Stay current with advances in generative AI, protein structure prediction, and ML methods
Qualifications & Competencies
- PhD in computational chemistry, cheminformatics, biophysics, or closely related field
- 12–15+ years drug discovery experience with computational impact
- Proficiency in molecular docking, MD simulation, FEP, and QSAR/ADMET modeling
- Strong Python coding skills; experience building/deploying ML models in drug discovery
- Structure-based drug design experience; ability to interpret crystallography or cryo-EM data
- Generative AI/LLM experience preferred
- Collaborative and comfortable across wet/dry science interface
Additional Information
- Based in Cambridge, MA (hybrid)
Compensation and Benefits (as stated)
- U.S. base salary range: $212,000.00 - $333,190.00
- Potential eligibility: short-/long-term incentives; medical/dental/vision; 401(k) and match; disability; life insurance; tuition reimbursement; paid volunteer time off; company holidays; well-being benefits; up to 80 hours sick time/year; up to 120 hours paid vacation (new hires)
Application instructions
- By clicking “Apply,” your employment application process with Takeda will commence and your information will be processed per Takeda’s Privacy Notice and Terms of Use.