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Scientist/Senior Scientist, Computational Chemistry



Alexandria, VA, USA
Posted on Wednesday, September 13, 2023

About The Position

About the role:  

DeepCure is seeking an exceptional and highly motivated Computational Chemist to join our fast-growing collaborative team and contribute to redefining drug discovery. In this role, you will use our transformative Artificial Intelligence (AI) platform, contribute to and apply cutting-edge technologies, and help us shape the company’s scientific vision. You will work hand-in-hand with other drug discovery scientists, machine learning scientists, and software engineers to build and develop a portfolio of programs to find cures to unmet medical needs. This is a unique position – as a member of a fast-growing early-stage company your contributions will have a significant impact on the science and you will have a tremendous opportunity for growth as the company expands.

More about DeepCure:

DeepCure is a next-generation therapeutics company built from the ground up with equal importance to computation and life sciences. Our mission is to deliver to patients safer and more efficacious therapeutics that are extremely unlikely to be discovered by traditional drug discovery pipelines. We are a team of curious, multidisciplinary, and impact-driven professionals on a quest to redefine how drugs are discovered.

If you’re looking for an Innovative, Open-minded, and Friendly environment, you should apply for this role and get a chance to hear more about our great team, mission, and culture. 


Required Qualifications: 

Please keep in mind that we are describing the background we imagine would best fit the role. Even if you don’t meet all the requirements and are confident that you are up for the task, we want to get to know you!

  • MS/Ph.D. degree in Chemistry, Biochemistry, Computational Chemistry, Chemical Engineering, or other related subjects
  • Minimum of 2 years of industry experience in small molecule drug discovery
  • A passion for drug discovery and a working understanding of medicinal chemistry concepts
  • Experience implementing computational strategies across all stages of drug discovery, including target identification, hit finding/expansion, and hit-to-lead, and lead optimization activities to drive towards program goals.
  • Practical working experience with computational chemistry software (e.g., Schrodinger, ICM Molsoft, OpenEye, CCG, others).
  • Proven expertise in one or more of the following: docking studies, virtual screening, druggability analysis, structure-based design for lead optimization, free energy perturbation, and molecular dynamics simulation.
  • Excellent communication and interpersonal skills to work effectively in a dynamic multi-disciplinary team is a must.
  • Preference will be given to candidates who are currently authorized to work in the United States


Preferred qualifications: The following would be a plus but are not required

  • Hands-on experience in applying advanced MD/FEP simulation methods to protein-small molecule complexes.
  • Basic programming skills (python, Jupyter notebook, bash)
  • Demonstrated ability to innovate within strong multidisciplinary project teams and internal/external partners.

Hiring level commensurate with experience.


In this role, you will:

  • Contribute scientifically and strategically as an integral member of project teams to deliver clinical candidates.
  • Devise computational strategies to identify lead-like molecules and optimize compounds that will target multiple cellular pathways/mechanisms.
  • Work seamlessly with medicinal chemists and biologists to design novel small molecules and apply and/or develop computational strategies to improve efficacy, drug-likeness and safety properties of molecules
  • Apply and/or contribute to the development of new computational approaches for expansion into unique chemistry space.
  • Conduct research into new computational chemistry tools and methods relevant to DeepCure’s mission.
  • Communicate computational results and analysis to project team members and stakeholders.
  • Support Discovery Programs needs via strong interactions with the MedChem group (not merely performing calculations/simulations on-demand, but proactively providing inputs related to hit finding and hit-to-lead optimization


For the right candidate, we'll offer a competitive salary and a generous equity grant. Your compensation is rounded out by a strong benefits package:

  • A leadership team that values and prioritizes your professional development
  • Flexible work hours
  • Unlimited paid leave and sick time
  • 401(k) plan with employer matching 
  • Healthcare, vision, dental, and life insurance plans for you and your dependents
  • FSA with employer contribution 
  • Generous parental leave 
  • Great culture and environment that respects your work-life balance. 
  • Tax-advantaged commuter benefits for public transportation or parking next to our Boston downtown office. 
  • Work in a cool and vibrant space at the heart of Boston. 


“Brainstorming on my challenges with all these amazing brains deserves a shout-out every sprint” (Jon, a Member of our Machine learning team).

Most importantly, you'll have a huge impact, do important work, and work with a team of people you'll genuinely enjoy spending the day with.


DeepCure is an equal-opportunity employer dedicated to creating a workplace that is free of harassment and discrimination. We base our employment decisions on business needs, job requirements, and qualifications — that's all. We do not discriminate based on race, gender, religion, health, personal beliefs, age, family or parental status, or any other status. We don't tolerate any kind of discrimination or bias, and we are looking for teammates who feel the same way.