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Computational Drug Discovery Design Jobs (NOW HIRING)

Novartis

Computational Medicinal Chemist

San Diego, CA

$138K - $257K/yr

Proven track record of innovation through analogue design, leading to significant impact on discovery projects. * Familiarity with computational drug design tools (e.g. Schrdoinger, CCG, OpenEye, etc ...

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Computational Drug Discovery Design information

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$40

$54

$74

How much do computational drug discovery design jobs pay per hour?

As of Jul 29, 2026, the average hourly pay for computational drug discovery design in the United States is $54.93, according to ZipRecruiter salary data. Most workers in this role earn between $46.88 and $73.56 per hour, depending on experience, location, and employer.

What is computational drug discovery design?

Computational drug discovery design is the use of computer-based tools and models to identify and optimize potential drug candidates before laboratory testing. It involves simulating molecular interactions, predicting drug-target binding, and analyzing large datasets to accelerate the drug development process. This approach helps researchers save time and resources by focusing experiments on the most promising compounds, ultimately increasing the efficiency and success rate of drug discovery.

What are the key skills and qualifications needed to thrive as a Computational Drug Discovery Design professional, and why are they important?

To excel in Computational Drug Discovery Design, you need a solid background in computational chemistry, molecular modeling, and bioinformatics, typically supported by an advanced degree in chemistry, biology, or a related field. Expertise in tools such as molecular docking software (e.g., AutoDock, Schrödinger), programming languages (e.g., Python, R), and familiarity with drug databases are highly valuable. Strong problem-solving skills, attention to detail, and the ability to collaborate across multidisciplinary teams distinguish top performers in this field. These skills are essential for efficiently identifying promising drug candidates and accelerating the drug development process.

What is the difference between Computational Drug Discovery Design vs Computational Chemist?

AspectComputational Drug Discovery DesignComputational Chemist
CredentialsDegree in chemistry, bioinformatics, or related fields; experience with drug discovery toolsDegree in chemistry, computational chemistry, or related fields; strong programming skills
Work EnvironmentPharmaceutical or biotech industry, research labsResearch labs, academia, industry
Industry UsageFocused on designing new drug candidates and predicting their behaviorAnalyzing chemical structures, modeling molecules, and understanding chemical properties

Computational Drug Discovery Design primarily focuses on developing new drug candidates using computational methods, while Computational Chemist applies similar skills to analyze chemical structures and properties. Both roles require strong chemistry and computational skills but differ in their specific objectives within the drug development process.

What are some common challenges faced by professionals in computational drug discovery design, and how can they be addressed?

A key challenge in computational drug discovery design is managing the complexity and variability of biological data, which can affect the accuracy of predictive models. Professionals often need to validate their computational findings with experimental results, requiring strong collaboration with laboratory scientists. Staying updated with rapidly evolving software tools and algorithms is also essential. To address these challenges, ongoing professional development, interdisciplinary teamwork, and regular communication between computational and experimental teams are highly recommended.
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Computational Drug Discovery Design jobs near you
Infographic showing various Computational Drug Discovery Design 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, with an average salary of $114,249 per year, or $54.9 per hour.

Machine Learning Engineer - Computational Drug Discovery

5AM Ventures

Watertown, MA

Full-time

Medical, Dental, Life, Retirement, PTO

Posted 24 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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