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Drug Discovery Intern Computational Jobs (NOW HIRING)

Deep Origin

VP/SVP of Drug Discovery

Boston, MA · On-site

Experience in AI-enabled drug discovery, computational biology, systems pharmacology, or platform ... biotech environments * Background working with data-driven discovery approaches and computational ...

Deep Origin

VP/SVP of Drug Discovery

San Francisco, CA · On-site

Experience in AI-enabled drug discovery, computational biology, systems pharmacology, or platform ... biotech environments * Background working with data-driven discovery approaches and computational ...

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Drug Discovery Intern Computational information

What is a Drug Discovery Intern Computational job?

A Drug Discovery Intern in Computational Sciences applies computer-based techniques to support drug discovery efforts. This role involves using molecular modeling, machine learning, and bioinformatics to analyze chemical and biological data. Interns may assist in virtual screening, structure-based drug design, and simulations to identify potential drug candidates. They collaborate with scientists to refine computational models and improve drug development processes. Strong programming, data analysis, and scientific problem-solving skills are essential for success in this role.

What are the key skills and qualifications needed to thrive in the Drug Discovery Intern Computational position, and why are they important?

To excel as a Drug Discovery Intern Computational, you need a background in biology, chemistry, or a related field, along with strong computational and analytical skills. Familiarity with programming languages like Python or R, molecular modelling software, and data analysis tools is highly beneficial. Excellent problem-solving abilities, attention to detail, and the capacity to work collaboratively are valuable soft skills in this area. These skills enable interns to effectively analyze complex biological data, contribute to ongoing projects, and support innovative drug discovery processes.

What kind of projects do Drug Discovery Intern Computational positions typically work on, and how do they contribute to larger research efforts?

As a Drug Discovery Intern Computational, you can expect to work on projects such as analyzing chemical compound databases, running molecular docking simulations, or processing large biological datasets to identify promising drug candidates. You'll often collaborate with other scientists, including medicinal chemists and biologists, to interpret your computational results and refine hypotheses. Your contributions are integral to accelerating early drug development, as they help narrow down potential leads much faster than traditional laboratory methods. This role offers a hands-on introduction to both scientific research and teamwork within the collaborative environment of a drug discovery team.

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Drug Discovery Intern Computational jobs near you
Infographic showing various Drug Discovery Intern Computational job openings in the United States as of July 2026, with employment types broken down into 68% Full Time, 31% Part Time, and 1% Contract. Highlights an 65% Physical, 2% Hybrid, and 33% Remote job distribution.

Machine Learning Engineer - Computational Drug Discovery

5AM Ventures

Watertown, MA

Full-time

Medical, Dental, Life, Retirement, PTO

Posted 25 days ago

Job description

Our team is dedicated to the development of a broad pipeline of small molecules powered by unique chemistry insights to address a wide range of highly unmet clinical needs.  Our company was created within 5AM Ventures' 4:59 Initiative in 2023.  
The computational team has roots from D. E. Shaw Research, one of the most rigorous computational science environments in the world. You will work directly with and learn from scientists who have operated at the frontier of computational drug discovery.

Your Role

This role sits at the intersection of machine learning research and the experimental teams that rely on computational tools to drive scientific decisions. Your primary responsibility will be ensuring that cutting-edge models move from research into production-reliably, maintainably, and in forms that scientists can effectively use.

For the right candidate, this is an unusually high-impact position. The systems you build will directly influence molecule triage, experimental prioritization, and the pace of scientific discovery. At many organizations, engineers are several layers removed from scientific decision-making. At our team, that distance is effectively zero.

We value ownership, initiative, and execution. Strong performers will have opportunities to grow into areas such as machine learning research, cheminformatics, AI-driven drug discovery, or agent development. The exact trajectory is flexible and can be shaped around individual strengths and interests.

Your Responsibilities
  • Own and maintain production machine learning infrastructure, ensuring models developed by the research team are robust, maintainable, and deployable
  • Develop computational tools, data pipelines, and machine learning systems that support scientific workflows across chemistry and biology
  • Collaborate closely with chemists and biologists to understand requirements and translate them into effective software solutions
  • Design and build internal AI agents and automation systems, with substantial opportunity to define both the technical direction and user experience
  • Write clean, well-tested, version-controlled code and contribute to a strong engineering culture through code review and technical collaboration
Your Background & Qualifications
  • Bachelor's or Master's degree in Computer Science, Chemistry, Physics, Data Science, or a related technical field
  • Strong software engineering fundamentals, including code quality, testing, version control, and CI/CD practices
  • Hands-on experience developing machine learning systems using PyTorch
  • Familiarity with undergraduate-level organic chemistry; you do not need to be a chemist, but should be comfortable working with molecular structures and chemical concepts
  • Ability to communicate effectively with scientific collaborators from non-programming backgrounds
  • Strong sense of ownership and the ability to independently drive ambiguous projects from concept to completion
  • We are particularly excited to bring in people who enjoy turning research ideas into tools that scientists actually use. The ideal candidate is comfortable operating across disciplines, takes pride in building reliable systems, and appreciates the opportunity to have a direct impact on scientific decision-making.
PREFERRED QUALIFICATIONS
  • Experience with AWS, MLflow, SQL, Polars, pandas, Ray, or scikit-learn
  • Familiarity with LLM tooling, AI agents, or agent development frameworks
  • Background in cheminformatics, computational biology, bioinformatics, or related fields
  • Experience working in a startup, research, or other highly iterative technical environment

We believe great people do their best work when they're supported. That's why we offer competitive compensation, meaningful equity, comprehensive health benefits, generous time off, professional development opportunities, and the flexibility to do your best work.

In addition to base salary each role has a bonus target to share in company success as well as ownership through equity.

We also provide a full benefits package that is effective from your first day of hire that includes:

  • Medical/Dental insurance with the company covering 90% of your premiums 
    • Fully-funded HSA to cover your deductible responsibility
  • 100% Company-paid life insurance regardless if electing benefits
  • Free parking on-site 
  • Unaccrued vacation time, with the expectation for employees to take at least 3 weeks annually
  • 401k program, employee funded
  • Weekly catered team lunch
  • On-site fitness center with free classes and amenities

 We are an equal opportunity employer. We do not discriminate in regard to race, color, religion, national origin, age, sex, sexual orientation, gender identity, marital status, ancestry, physical or mental disability, veteran status, or any other legally protected characteristics.

Please note that we do not accept unsolicited resumes from recruitment agencies and external recruiters. No fees will be paid for such submissions.

We may use artificial intelligence (AI) tools to support parts of the hiring process, such as reviewing applications, analyzing resumes, or assessing responses and identifying potential inconsistencies or verification signals in application materials based on available information. These tools assist our recruitment team but do not replace human judgment. Final hiring decisions are ultimately made by humans. If you would like more information about how your data is processed, please contact us.
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