Principal Scientist, Computational Chemistry

Principal Scientist, Computational Chemistry

Frontier Medicines is seeking a highly motivated individual to fill the position of Principal Scientist, Computational Chemistry. The successful candidate will play a leading role in developing medicinal chemistry optimization strategies for key drug discovery programs. This individual will review experimental results, develop SAR hypotheses for activity, selectivity, and properties, and make design suggestions to improve the profiles of small molecule drug candidates.

As a covalent drug discovery-focused company, there is the opportunity for method development within this evolving field, in addition to applying the full range of ligand-based and structure-based design approaches and leveraging data from chemoproteomics, AI and quantum mechanics.

• Design, execute, and analyze computational chemistry studies using a wide range of ligand-based, structure-based, and physics-based modeling techniques.
• Partner closely with medicinal chemists and biologists to develop and refine structure-activity relationships (SAR), optimize molecular properties, and guide design hypotheses.
• Contribute to project strategy and decision‑making across all discovery stages, including target assessment, hit identification, lead optimization, and development candidate nomination.
• Champion innovative computational tools and workflows, identify and implement emerging technologies that enhance Frontier’s CADD capabilities – specifically with an eye to the applicability to the covalent domain.
• Work closely and partner with the AI team to develop and integrate novel AI applications into daily drug design workflows.
• Communicate scientific results, design rationales, and strategic insights to multidisciplinary teams and senior leadership.

• Ph.D. in Computational/Theoretical Chemistry, Biophysics, or a related discipline with 5+ years of relevant industry experience in drug discovery (biotech or pharma).
• Demonstrated expertise in applying computational chemistry to small molecule design and optimization.
• Strong experience with leading computational chemistry tools, CCG tools – MOE is highly preferred.
• Basic knowledge of scripting and programming with Python preferred.
• Experience with quantum mechanics (QM) is highly preferred.
• Proven track record of scientific impact, as evidenced by publications, patents, and successful project contributions.
• Solid understanding of medicinal chemistry principles, SAR analysis, and ADMET optimization.
• Excellent communication, presentation, and cross‑functional collaboration skills.
• Ability to operate independently and as a scientific leader in a fast‑paced, startup environment.
• Legally authorized to work in the U.S.

• Health Care Plan (Medical, Dental & Vision)
• Retirement Plan (401k, IRA)
• Life Insurance (Basic, Voluntary & AD&D)
• Paid Time Off (Vacation, Sick & Public Holidays)
• Family Leave (Maternity, Paternity)
• Short Term & Long Term Disability
• Training & Development
• Free Food & Snacks
• Wellness Resources
• Stock Option Plan

At Frontier, we strive to build a diverse and equitable workplace. The salary range for this role is $175,000 - $231,000. Compensation for the role will depend on a number of factors, including candidates' qualifications, skills, competencies and experience. Frontier offers a competitive total rewards package which includes healthcare coverage, 401k and a broad range of other benefits.

This compensation and benefits information is based on Frontier's knowledge as of the date of publication, and may be modified in the future.