Head of Computational Chemistry

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Job Description

Objective / Purpose:

This role will catalyze our ability to discover first-/best-in-class small molecules, bifunctional degraders, and RNA/oligonucleotides by setting a clear strategy for computational chemistry and cheminformatics, building and developing a world-class team, and providing scientific leadership in molecular design and cheminformatics. The person will also spearhead our transformation into leveraging modern generative methods for molecule design. Additionally, a critical component of the role will be building a close and strategic partnership with global chemistry for molecular design and developing a roadmap for computational tools that empower medicinal chemists in their design efforts. The role spans Takeda’s therapeutic areas, including oncology, neuroscience, gastroenterology, and inflammation as well as having line management across both of Takeda’s research centers.

Accountabilities:

1. Leadership and Team Building

• Build, lead, and mentor a high-performing team of computational chemists and cheminformaticians, fostering a collaborative and innovative environment to solve complex drug discovery challenges
• Build organizational capabilities in physics-based methods, generative chemistry, AI/ML techniques, and cheminformatics, ensuring the team remains at the forefront of computational chemistry
• Develop and implement the vision for computational chemistry within Takeda Research, in alignment with the company’s strategic R&D goals

• Drive deep cross-functional collaboration with other computational science and R&D teams (e.g., computational biology and human genetics, AI/ML group, global chemistry, structural biology, screening and validation, pre-clinical sciences, quantitative sciences, and engineering)

• Open to traveling and spending significant time on both sites as required

2. Scientific Leadership in Drug Discovery

• Effectively allocate and prioritize computational chemistry and cheminformatics resources for program support by ensuring team judiciously and pro-actively applies appropriate computational chemistry approaches to all stages of drug discovery
• In collaboration with global chemistry, develop roadmap and execute against plan the delivery of tools and data to enable medicinal chemistry design efforts
• Maintain functional excellence including identifying, and implementing innovative computational approaches that improve research productivity and success, including AI/ML and generative chemistry
• Provide crucial technical knowledge and input to project teams to drive decision-making in drug discovery projects by applying in-depth knowledge of structure-activity relationships (SAR), target biology, and predictive methods for assessing on- and off-target activity, physical properties, pharmacokinetics / pharmacodynamics (PK/PD), and synthetic feasibility
• Build and develop a strong, harmonized team of computational chemists to high productivity levels
• Demonstrate leadership and enterprise thinking in managing multi-disciplinary team

3. Strategic Partnerships

• Build and maintain a close and strategic partnership with global chemistry and structural biology teams, fostering collaboration to co-design first-/best-in-class molecules
• Support medicinal chemists by delivering predictive models, real-time insights, and interactive design platforms to enhance SAR-driven decision-making and the creation of novel chemical matter
• Serve as a trusted thought partner, helping to drive ideation and execution of innovative chemistry strategies that meet Takeda’s therapeutic goals

5. Innovation and Technology Development

• Oversee the design and implementation of AI/ML algorithms and generative models to explore chemical spaces and propose novel molecular designs
• Integrate DNA-encoded library (DEL) analysis capabilities with computational workflows to expand hit finding capabilities
• Evaluate and incorporate state-of-the-art commercial and open-source software tools (e.g., Schrödinger Suite, OpenEye, AMBER, GROMACS)
• Champion the use of cloud computing and high-performance computing (HPC) to scale computational analyses

6. Strategic Oversight and Collaboration

• Partner with cross-functional leaders across medicinal chemistry, structural biology, pharmacology, and translational sciences to align computational strategies with broader R&D objectives
• Present results and insights to senior leadership and external collaborators, influencing project strategy and portfolio prioritization
• Build and maintain relationships with external stakeholders, including academic institutions and industry leaders, to stay at the forefront of computational chemistry advancements

Education & Competencies (Technical and Behavioral):

• The ideal candidate will have demonstrated experience impacting drug discovery exemplified by delivering molecules to the clinic, leveraging cutting-edge physics-based modeling, AI/ML-driven approaches, and generative chemistry, collaborating effectively with biologists, structural biologist, pharmacologists, DMPK scientists as well as leading and mentoring computational chemistry teams.
• PhD in Computational Chemistry, Chemical Physics, Medicinal Chemistry, or related disciplines, with 12+ years of experience in pharmaceutical or biotechnology industries
• Deep expertise in structure-based design, ligand-based design, and cheminformatics with a strong background in medicinal chemistry principles
• Proven track record in using computational methods to drive small molecule drug discovery, from hit identification to clinical candidate selection
• Extensive knowledge of computational chemistry tools, including docking, molecular dynamics, FEP, QSAR modeling, and generative AI
• Strong programming and scripting skills (e.g., Python, R, C/C++) with experience in building and automating computational workflows
• Strong publication record demonstrating innovative contributions to computational chemistry and drug discovery

Takeda Compensation and Benefits Summary

We understand compensation is an important factor as you consider the next step in your career. We are committed to equitable pay for all employees, and we strive to be more transparent with our pay practices.

For Location:

Boston, MA

U.S. Base Salary Range:

$205,100.00 - $322,300.00

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.

Locations

Boston, MA

Worker Type

Employee

Worker Sub-Type

Regular

Time Type

Full time

Job Exempt

Yes

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