Opportunity is here


Senior Principal Scientist, Computational Chemistry



Massachusetts, USA
Posted on Friday, July 21, 2023


We are seeking an experienced computational chemist with a proven track record of success in drug discovery to join our team in Medicine Design in Cambridge, MA. Pfizer Medicine Design focuses on small molecule drug discovery efforts in multiple disease areas and in this role you will help discover medicines for our Inflammation & Immunology and Anti-Infectives research areas. Our location in Cambridge, MA is at the center of biomedical innovation and facilitates interaction and collaboration with local universities and biotech companies.

The successful candidate will be responsible for identifying key opportunities for computational chemistry to impact drug discovery at all stages ranging from target evaluation to hit identification to lead optimization and candidate selection. You will also utilize your computational chemistry and scientific programming expertise to identify methods that can address key challenges and impact drug discovery across the Pfizer portfolio. The candidate should have good communication and organizational skills and have the ability to work in a flexible, dynamic team environment. As an independent researcher and leading member of project teams as well as the Medicine Design discipline, you will have opportunities to make numerous direct contributions to Pfizer's drug discovery efforts.


The primary responsibilities of suitable candidates will be to impact drug discovery projects by identifying the highest impact computational chemistry approaches for specific projects, and developing and delivering timely, high-quality computational solutions. You will:

  • Participate on multiple interdisciplinary project teams and play a key role in defining project strategies

  • Analyze potential drug targets to assess their druggability and determine the most promising approaches for finding small molecule hits, including virtual screening where appropriate.

  • Apply molecular modeling and dynamics, AI and homology modeling and related techniques to understand biological targets and the mechanisms of small molecule ligands

  • Use both physics-based and AI/ML methods to impact compound design and screening, including design of parallel libraries and singletons.


The position requires a PhD in computational chemistry or a related discipline and 5+ years of experience in the Biopharmaceutical Industry, applying computer aided drug discovery techniques to various stages of the drug discovery pathway. Leading-edge knowledge of computational chemistry principles and a track record of successfully applying them to biopharmaceutical research projects are required. The candidate should also have strong Linux and programming skills. The candidate should demonstrate the ability to work in a collaborative environment as exemplified by a strong publication record and should have a strong working knowledge of related disciplines in drug discovery such as medicinal chemistry, structural biology, pharmacology and biophysics, in vivo biology, drug metabolism and drug safety.


Preferred candidates will have leading-edge knowledge of the following areas with significant experience with most of them:

  • Computational chemistry concepts and techniques (such as structure-based and ligand-based drug design; protein-ligand interactions, docking and scoring; virtual screening; cheminformatics; QSAR and predictive modeling; AI/ML-based protein modeling and homology modeling; molecular dynamics simulations; free energy perturbation methodologies; AI/ML and generative chemistry for drug design; and application of quantum chemical calculations to drug discovery).

  • Standard computational chemistry software (such as the Schrodinger suite; CCG MOE; Pipeline Pilot; Gaussian; OpenEye)

  • Programming and scripting skills (e.g. Python, Linux workflows); experience developing workflows using scientific, numeric, and chemistry libraries such as the OpenEye toolkits and simulation packages such as OpenMM, AMBER, GROMACS, and CHARMM,

  • A strong working knowledge of related disciplines in drug discovery such as medicinal chemistry, structural biology, pharmacology and biophysics, in vivo biology, drug metabolism and drug safety

Candidate demonstrates a breadth of diverse leadership experiences and capabilities including: the ability to influence and collaborate with peers, develop and coach others, oversee and guide the work of other colleagues to achieve meaningful outcomes and create business impact.


  • Will report to the Head of Computational Chemistry within the department of Inflammation & Immunology and Anti-Infectives Medicinal Chemistry.

  • The candidate will be an integral part of project teams and work closely with medicinal chemistry designers, synthetic chemists, pharmacologists, in vivo biologists, structural biologists, and drug metabolism scientists.

  • The candidate will also have opportunities to work with a great variety of experts from other scientific disciplines across Pfizer Worldwide Research, Development, and Medicine. In addition, there will be many opportunities to work with experts in areas such as AI/ML, scientific computing, statistics, and high-performance computing from throughout the Pfizer organization.

Additional Job Details:

  • Last Date to Apply: June 16, 2023

  • Eligible for Relocation

  • Eligible for Employee Referral Bonus

Relocation assistance may be available based on business needs and/or eligibility.

Sunshine Act

Pfizer reports payments and other transfers of value to health care providers as required by federal and state transparency laws and implementing regulations. These laws and regulations require Pfizer to provide government agencies with information such as a health care provider’s name, address and the type of payments or other value received, generally for public disclosure. Subject to further legal review and statutory or regulatory clarification, which Pfizer intends to pursue, reimbursement of recruiting expenses for licensed physicians may constitute a reportable transfer of value under the federal transparency law commonly known as the Sunshine Act. Therefore, if you are a licensed physician who incurs recruiting expenses as a result of interviewing with Pfizer that we pay or reimburse, your name, address and the amount of payments made currently will be reported to the government. If you have questions regarding this matter, please do not hesitate to contact your Talent Acquisition representative.

EEO & Employment Eligibility

Pfizer is committed to equal opportunity in the terms and conditions of employment for all employees and job applicants without regard to race, color, religion, sex, sexual orientation, age, gender identity or gender expression, national origin, disability or veteran status. Pfizer also complies with all applicable national, state and local laws governing nondiscrimination in employment as well as work authorization and employment eligibility verification requirements of the Immigration and Nationality Act and IRCA. Pfizer is an E-Verify employer.

Research and Development