Computational Chemistry Scientist

Boston · Full-time

About The Position

About the role:  

DeepCure is seeking an exceptional and highly-motivated Computational Chemistry Scientist with extensive experience using computational chemistry software tools for drug discovery and scientific software development or data analysis. Join our fast-paced, collaborative team and contribute to building our next-generation drug discovery pipeline using computational tools and Machine Learning. In this role, you will have the opportunity to design, prototype, and deploy our physics-based modeling infrastructure, guide research, advance Machine Learning in methods, and contribute to the overall capability of our platform. This is a great opportunity to work at the confluence of Computational Chemistry and cutting-edge Machine Learning, supported by world-class ML scientists, engineers, and our Discovery team of diverse pre-clinical research scientists. It’s also an opportunity for you to apply your scientific and software skills to make a tangible impact in the field of drug discovery. As a member of a fast-growing early-stage company, your contributions will significantly impact the organization's direction, and you will have tremendous opportunities for personal 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 of the requirements and are confident that you are up for the task, we absolutely want to get to know you!

  • Experience developing and running scientific software in modern scientific languages and UNIX systems
  • A PhD in Computational Chemistry, Biophysics or related field OR Degree in computer science or a related discipline + experience with development of chemistry software (RDKit, OpenEye, etc)
  • Experience with Open source or commercial computational chemistry software (such as OpenEye, Schrodinger, MOE, OpenMM, RDKit, Psi4)
  • Familiarity with software engineering best practices, including unit tests, code review and version control
  • Superior written and verbal communication skills, including writing and reviewing documentation.
  • Great people/communication skills and a strong desire for working in a multidisciplinary environment
  • The willingness and openness to learn new technologies and frameworks 


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

  • Fluency in Python Programing Language
  • Experience in developing methods using Openeye Toolkits.
  • Experience with distributed computing (e.g. Apache Spark) and running simulations on GPUs.
  • Experience in running computational chemistry calculations on cloud-based infrastructure.
  • Experience with machine learning or exposure to machine learning for chemistry applications

Hiring level commensurate with experience.


In this role, you will:

  • Join a group of multidisciplinary scientists and engineers driven to build the next generation of the Drug-Discovery Pipeline. 
  • Prototype state-of-the-art scientific software tools for small-molecule drug discovery
  • Work closely with the engineering team to scale up and add to our production platform the tools you develop
  • Stay on top of scientific literature, enabling you to be at the cutting edge of scientific and technological developments.


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.




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