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What does a director of computational chemistry do?

A Director of Computational Chemistry leads teams that use computer modeling and simulation to support drug discovery and development. They oversee the development and application of computational methods, such as molecular modeling, cheminformatics, and machine learning, to predict how molecules behave and interact. This role involves collaborating closely with experimental chemists and biologists, managing research projects, and ensuring that computational approaches align with organizational goals. Additionally, they are often responsible for evaluating new technologies and guiding the scientific direction of the computational chemistry department.

How does a director of computational chemistry typically collaborate with other departments within a pharmaceutical or biotech company?

A Director of Computational Chemistry frequently collaborates with departments such as medicinal chemistry, biology, and data science to drive drug discovery projects forward. They lead cross-functional teams, design computational strategies to complement experimental work, and communicate findings to both technical and non-technical stakeholders. This role often involves aligning computational efforts with project goals, troubleshooting interdisciplinary challenges, and ensuring that computational insights are integrated into decision-making processes.

What are the key skills and qualifications needed to thrive as a director of computational chemistry, and why are they important?

To thrive as a Director of Computational Chemistry, you need an advanced degree in chemistry or a related field, extensive experience in computational modeling, and a strong background in drug discovery or materials science. Familiarity with molecular modeling software (e.g., Schrödinger, MOE), programming languages (such as Python or C++), and high-performance computing systems is typically required. Strong leadership, communication, and project management skills enable effective team coordination and cross-functional collaboration. These competencies are crucial for driving innovative research, optimizing workflows, and delivering impactful scientific results in a competitive environment.
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Infographic showing various Director Computational Chemistry job openings in the United States as of August 2026, with employment types broken down into 1% As Needed, 85% Full Time, 12% Part Time, 1% Temporary, and 1% Contract. Highlights an 91% Physical, 3% Hybrid, and 6% Remote job distribution.

Director - medicinal chemistry

Allorion Therapeutics

Natick, MA • On-site

Full-time

Re-posted 27 days ago

Job description

Natick, Massachusetts
Position closed
We seek a talented Director or Senior Director to lead medicinal chemistry within a dynamic and interdisciplinary team of scientists to develop new therapeutics for unmet medical needs. Key responsibilities will include executing medicinal chemistry strategy and SAR studies and managing external and internal resources. Experience in computational design is highly desirable.
Responsibilities
  • Serve as a medicinal chemistry project team leader
  • Lead programs up to IND-enabling studies
  • Provide scientific direction to synthetic and medicinal chemistry activities for internal and external FTEs
  • Supervise and direct synthetic chemistry activities at contract research organizations (CROs)
  • Participate in decision-making processes within project teams by actively engaging in scientific and technical discussions
  • Communicate (both in writing and verbally) project status, issues, schedules and accomplishments to management and stakeholders
  • Critically evaluate project data while rigorously driving Go/No-go decisions, including identification of resource constraints and bottlenecks
  • Work in concert with colleagues in biology, pharmacology, computational chemistry, ADME, and other key functions
  • Promote a group culture of agility, pro-action, collaboration, and innovation

Required Skills
  • Ph.D. in a related scientific field
  • 8 - 10 years of drug discovery experience, including at least 3 years of experience in managing a team of scientists
  • Strong skills and proven track record in areas of medicinal chemistry
  • Demonstration of highly successful project execution across disease areas using in-house and CRO resources, leading to preclinical candidates for further clinical development
  • A track record of delivering clinical candidates
  • Impeccable attention to detail and excellent ability to perform experiments, research/design/organize projects and maintain detailed documentation
  • Able to provide leadership on a cross-functional team
  • Strong organizational skills and the ability to manage multiple tasks
  • Interpersonal communication skills

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