Takeda
Pharmaceutical
SeniorDirector,ComputationalChemistry
Neural analysis suggests this role is
optimal for Director candidates.
“Senior Director, Computational Chemistry at Takeda. Skills: generative AI, computational chemistry, ML models, drug discovery. Drive in silico molecular design. Leverage predictive models”
What You'll Achieve.
delivering differentiated medicines to the clinic at speed and cost; deliver candidates to the clinic at industry leading speed and success rates; power rapid DMTA cycles — directly enabling the speed and precision that define the AIRx incubator; shape what gets synthesized, what gets deprioritized, and ultimately what reaches the clinic; increase team speed and reproducibility
Industry & Context.
What They're Looking For.
Must Have
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, coding skills (Python required), experience building and deploying ML models in a drug discovery context, Experience with structure-based drug ability to interpret crystallography or cryo-EM data
Nice to Have
Experience applying generative AI or large language models to molecular design preferred
What You'll Do.
Drive in silico molecular design
Leverage predictive models
Apply generative chemistry to power rapid DMTA cycles
Design and prioritize chemical matter using generative AI
structure-based design
free energy perturbation
and predictive ML models
Lead and oversee virtual screening campaigns
and selectivity assessments
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 proactively apply new approaches
How You'll Work.
Team & Collaboration
Partner closely with Medicinal Chemists to translate computational outputs into actionable synthesis challenge and be challenged in equal measure; Communicate complex computational findings clearly to cross-disciplinary colleagues and governance forums
Communication Scope
Communicate complex computational findings clearly to cross-disciplinary colleagues and governance forums
Full Job Description
By clicking the “Apply” button, I understand that my employment application process with Takeda will commence and that the information I provide in my application will be processed in line with Takeda’s [Privacy Notice](https://jobs.takeda.com/privacynotice) and [Terms of Use](https://www.takeda.com/terms-and-conditions/). I further attest that all information I submit in my employment application is true to the best of my knowledge. ## **Job Description** **Senior Director, Computational Chemistry** Takeda Research is constructing the Discovery Automation & Robotics (DAR) group 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 The Discovery Automation & Robotics (DAR) group. 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 In AIRx, computational chemistry is a first-order decision-making function — generative proposals from this role directly shape what gets synthesized, what gets deprioritized, and ultimately what reaches the clinic. The role is deeply hands-on, with 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 ene
Applying for this Senior Director, Computational Chemistry role?
Most applicants get filtered before a human reads their resume. See if yours makes the cut.
How to Apply on Workday
- Workday has a multi-step form — save your progress after every section.
- "Apply With LinkedIn" can fail or lose data; manual entry is more reliable.
- Watch for the "Submit for Review" final step — hitting "Save" alone does not submit.
- Job requisition numbers are useful when following up with HR by email.
ANONYMOUS · UNFILTERED
What do employees actually say about Takeda?
Real rants from real employees. Read before you apply.