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Senior Scientist, Computational Chemistry

Cambridge, MA
Start date
Sep 12, 2022

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Science/R&D, Biotechnology, Chemistry
Required Education
Position Type
Full time
Genetown, Best Places to Work
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Job Details


Pfizer Medicine Design focuses on small molecule drug discovery efforts in multiple disease areas. Our location in Cambridge, MA is at the center of biomedical innovation, facilitating collaborations with local universities and biotech companies. We are seeking a highly motivated scientist with machine learning (ML) and computational chemistry expertise, to develop and integrate a next generation AI-first Chemistry Platform, which will accelerate the discovery of revolutionary medicines and create a healthier world for everyone. You will exploit Pfizer’s vast trove of proprietary data and institutional knowledge and help us to build an AI-powered small molecule drug discovery platform.

The successful candidate will work with internal and external ML and computational scientists to develop and integrate ML and computational algorithms, supporting all aspects of small molecule drug discovery, ranging from hit identification, to lead optimization and candidate selection. You will have the opportunity to directly contribute to the discovery of medicines for cardiovascular and metabolic diseases, antivirals and other emerging medical needs, by working on project teams of experienced multidisciplinary drug hunters and by applying ML and computational chemistry techniques on these projects.


  • Work with internal and external ML and computational scientists to develop, evaluate and integrate ML and computational algorithms

  • Identify and investigate novel applications ML approaches in drug discovery programs

  • Prepare data and use-cases to benchmark and refine ML algorithms

  • Work with experienced medicinal chemists, modelers and software engineers to design UI and API to ensure seamless integration of ML algorithms into the existing internal software platform

  • Apply your computational aided drug design skills as an active participant on multiple interdisciplinary project teams to impact molecule design

  • Contribute to drug discovery projects by applying ML and molecular modeling to support drug design efforts, using structure-based and ligand-based Hit ID, virtual screening, and lead optimization approaches


  • PhD in Computational Chemistry or a related discipline.

  • Strong understanding of computational chemistry and physical chemistry

  • Applied knowledge of machine learning tools and techniques (e.g. Deep Neural Networks, non-linear multivariate analysis)

  • Working knowledge of computer programming languages (e.g. Python, R, Java, Jupyter)

  • Practical knowledge of the Linux environment and scripting

  • Demonstrated problem solving abilities and good communication/organizational skills within a collaborative team environment.


  • Formal training in computer science or applied mathematics

  • Experience in manipulating chemical structure data, molecular properties, etc.

  • Familiarity with common computational chemistry concepts and techniques (e.g. structure-based and ligand-based drug design, protein-ligand docking, virtual screening, cheminformatics, QSAR, structural bioinformatics, homology modeling, molecular dynamics, free energy perturbation, quantum chemical calculations)

  • Experience with common modeling software packages, such as: OpenEye, RDKit, Schrödinger, Chemical Computing MOE, Pipeline Pilot, Gaussian, AMBER

  • Experience with common numerical/ML software packages, such as: PyTorch, R, NumPy, etc.


  • Relocation support available

  • Eligible for employee referral bonus


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

Pfizer requires all U.S. new hires to be fully vaccinated for COVID-19 prior to the first date of employment. As required by applicable law, Pfizer will consider requests for Reasonable Accommodations.

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


Join world-class scientists and leaders who are dedicated to bringing therapies that will significantly improve patients' lives.

As one of the world's premier innovative biopharmaceutical companies, we're driven to discover the cure --driven to significantly improve the lives of everyone...everywhere. If you're similarly driven, you'll find there's no better place to begin --and continue --your career than at Pfizer.

Science is the foundation of our company.  This is why it's no surprise that the most driven scientists in the world choose to carry out their life's passion at Pfizer.  We arm them with the resources, technology, and facilities they need to solve some of the world’s most complex health challenges. This combination empowers our scientists with expertise in vaccines, small-molecule medicines, biotherapeutics amongst many others, to collaborate on breakthrough science, including the world's first mRNA-Based Covid19 vaccine.  Our colleagues advance science and technologies into the therapies that matter most.

Join us and you'll partner with colleagues of diverse backgrounds and abilities who contribute to all aspects of what we do. Great things happen when people come together with one shared goal. If you're driven to discover the cure- ensure it has the latest technology to make it a reality or help improve the lives of others- join those who are similarly driven at Pfizer. The future of medicine is happening here.

Visit and connect with us.



Find Us
(212) 733-2323
235 East 42nd Street
New York, NY 10017
United States
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