Senior Director Computational Chemistry — Boston, MA at

About the Team

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: the AI Research Accelerator (AIRx) and the DAR group.

AIRx consists 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.

About the Role

Reporting to the Head of AIRx, the Senior Director, Computational Chemistry 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, offering a unique opportunity to directly shape candidates that advance to the clinic through close collaboration with the wider AIRx design team.

Location & Work Model

This position is based in Cambridge, MA, and is classified as "hybrid" under Takeda's Hybrid and Remote Work policy.

Equal Opportunity

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.

Application Process

By clicking the "Apply" button, you understand that your employment application process with Takeda will commence and that the information you provide will be processed in line with Takeda's Privacy Notice and Terms of Use. You further attest that all information you submit in your employment application is true to the best of your knowledge.

Work location

Work model: Hybrid

Beacon Street Mall, Beacon Hill, Boston, Suffolk County, Massachusetts, 02108, United States

Boston, Massachusetts

Key Responsibilities

check_circleApply generative AI, structure-based design, and predictive ML models to design and prioritize chemical matter
check_circlePartner with Medicinal Chemists to translate computational outputs into actionable synthesis priorities
check_circleLead virtual screening campaigns, ADMET predictions, and selectivity assessments to accelerate design decisions
check_circleContribute to building and refining AI/ML model training datasets from experimental outputs
check_circleDevelop and maintain computational workflows to increase team speed and reproducibility
check_circleInterpret and integrate structural biology data (X-ray, cryo-EM) into computational design strategies
check_circleCommunicate complex computational findings clearly to cross-disciplinary colleagues and governance forums
check_circleStay current with advances in generative AI and protein structure prediction to proactively apply new approaches

Requirements

verifiedPhD in computational chemistry, cheminformatics, biophysics, or closely related discipline
verified12-15+ years of drug discovery experience
verifiedProficiency in molecular docking, MD simulation, FEP, QSAR/ADMET modeling
verifiedStrong Python coding skills
verifiedExperience building and deploying ML models in drug discovery
verifiedExperience with structure-based drug design
verifiedAbility to interpret crystallography or cryo-EM data

Nice to Have

Experience applying generative AI or large language models to molecular design.

Benefits & Perks

check_circleMedical, dental, and vision insurancecheck_circle401(k) plan with company matchcheck_circleShort-term and long-term disability coveragecheck_circleBasic life insuranceTuition reimbursement program

Skills, education and keywords

Skills: Generative Ai, Structure-Based Design, Free Energy Perturbation, Predictive ML Models, Virtual Screening, Admet Predictions, Selectivity Assessments, Ai/ml Model Training, Computational Workflows, Structural Biology.

Education: PhD in computational chemistry, cheminformatics, biophysics, or closely related discipline required.

Frequently asked questions about Senior Director, AIRx Computational Chemistry at Takeda

What does a Senior Director, AIRx Computational Chemistry at Takeda do?expand_more

A Senior Director, AIRx Computational Chemistry at Takeda is responsible for the following: Apply generative AI, structure-based design, and predictive ML models to design and prioritize chemical matter; Partner with Medicinal Chemists to translate computational outputs into actionable synthesis priorities; Lead virtual screening campaigns, ADMET predictions, and selectivity assessments to accelerate design decisions; and Contribute to building and refining AI/ML model training datasets from experimental outputs.

What are the requirements for this Senior Director, AIRx Computational Chemistry role?expand_more

To qualify for the Senior Director, AIRx Computational Chemistry at Takeda position, applicants should have: PhD in computational chemistry, cheminformatics, biophysics, or closely related discipline; 12-15+ years of drug discovery experience; Proficiency in molecular docking, MD simulation, FEP, QSAR/ADMET modeling; Strong Python coding skills; Experience building and deploying ML models in drug discovery; and Experience with structure-based drug design.

Where is the Senior Director, AIRx Computational Chemistry role at Takeda located?expand_more

Senior Director, AIRx Computational Chemistry at Takeda is based in Beacon Street Mall, Beacon Hill, Boston, Suffolk County, Massachusetts, 02108, United States. This is a hybrid role.

Is this Senior Director, AIRx Computational Chemistry job remote, hybrid, or on-site?expand_more

Takeda has listed this Senior Director, AIRx Computational Chemistry role as hybrid.

How much experience is required for this Senior Director, AIRx Computational Chemistry role?expand_more

Senior Director, AIRx Computational Chemistry at Takeda typically requires 12+ years of relevant experience at the executive level.

What skills do you need for the Senior Director, AIRx Computational Chemistry role at Takeda?expand_more

Key skills for Senior Director, AIRx Computational Chemistry at Takeda include Generative Ai; Structure-Based Design; Free Energy Perturbation; Predictive ML Models; Virtual Screening; Admet Predictions; Selectivity Assessments; and Ai/ml Model Training.

What education is required for Senior Director, AIRx Computational Chemistry at Takeda?expand_more

Educational requirements for this role: PhD in computational chemistry, cheminformatics, biophysics, or closely related discipline required.

What category does the Senior Director, AIRx Computational Chemistry role belong to?expand_more

Senior Director, AIRx Computational Chemistry at Takeda is part of the it job category on Recrutus.

Senior Director, AIRx Computational Chemistry