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Cheminformatics Jobs in Boston, MA (NOW HIRING)

1910

AI Research Scientist II

Boston, MA

Work cross-functionally with scientific colleagues, being a subject matter expert in how AI and Machine Learning can be used to answer cheminformatics and bioinformatics questions * Keep up-to-date ...

1910

AI Research Scientist I

Boston, MA

Work cross-functionally with scientific colleagues, being a subject matter expert in how AI and Machine Learning can be used to answer cheminformatics and bioinformatics questions * Keep up-to-date ...

1910

AI Research Scientist III

Boston, MA

Work cross-functionally with scientific colleagues, being a subject matter expert in how AI and Machine Learning can be used to answer cheminformatics and bioinformatics questions * Keep up-to-date ...

1910

AI Research Scientist I

Boston, MA · On-site

... cheminformatics and bioinformatics questions • Keep up-to-date on cutting-edge research in the AI for drug discovery space Qualifications : Required : • PhD in a relevant discipline (Computer ...

1910

AI Research Scientist I

Boston, MA · On-site

... cheminformatics and bioinformatics questions • Keep up-to-date on cutting-edge research in the AI for drug discovery space Qualifications : Required : • PhD in a relevant discipline (Computer ...

1910

AI Research Scientist II

Boston, MA · On-site

... cheminformatics and bioinformatics questions • Keep up-to-date on cutting-edge research in the AI for drug discovery space Qualifications : Required : • PhD in a relevant discipline (Computer ...

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How much do cheminformatics jobs pay per hour?

As of Jul 28, 2026, the average hourly pay for cheminformatics in Boston, MA is $60.81, according to ZipRecruiter salary data. Most workers in this role earn between $51.47 and $73.60 per hour, depending on experience, location, and employer.

What are the key skills and qualifications needed to thrive in the Cheminformatics position, and why are they important?

To thrive in Cheminformatics, you need a solid background in chemistry, computer science, and data analysis, often supported by a relevant degree in chemistry, bioinformatics, or a related field. Proficiency with cheminformatics software (e.g., RDKit, Open Babel), programming languages like Python or Java, and familiarity with databases such as SQL is highly valued. Strong problem-solving skills, teamwork, and clear scientific communication are essential soft skills for success in this interdisciplinary field. These skills ensure the effective development and application of computational tools to solve complex chemical and pharmaceutical research challenges.

What is a Cheminformatics job?

A Cheminformatics job involves using computational techniques, data analysis, and software tools to manage, analyze, and interpret chemical and molecular data. Professionals in this field apply machine learning, molecular modeling, and database management to support drug discovery, materials science, and other chemistry-related research. They often work in pharmaceutical, biotech, or academic settings, collaborating with chemists and data scientists to accelerate scientific discovery.

What types of projects or tasks can I expect to work on in a Cheminformatics role?

In a Cheminformatics position, you'll typically work on projects involving the analysis and management of chemical data, such as building and evaluating molecular models, developing algorithms for virtual screening, or optimizing compound libraries for drug discovery. Daily tasks often include programming, data visualization, collaborating with medicinal chemists or biologists, and contributing to research publications or presentations. You may also be responsible for maintaining database integrity and ensuring the quality of datasets used in computational experiments. The work is both collaborative and analytical, offering exposure to cutting-edge technology in chemical and pharmaceutical research environments.

What are the most commonly searched types of Cheminformatics jobs in Boston, MA? The most popular types of Cheminformatics jobs in Boston, MA are:
What are popular job titles related to Cheminformatics jobs in Boston, MA? For Cheminformatics jobs in Boston, MA, the most frequently searched job titles are:
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Cheminformatics jobs near you
Infographic showing various Cheminformatics job openings in Boston, MA as of July 2026, with employment types broken down into 100% Full Time. Highlights an 100% In-person job distribution, with an average salary of $126,495 per year, or $60.8 per hour.

Computational Chemistry Lead

Astellas Pharma, Inc.

Cambridge, MA • On-site

Full-time

Medical, Dental, Vision, Life, Retirement, PTO

Posted 14 days ago

Job description

Computational Chemistry
About Astellas
Astellas is a global life sciences company committed to turning innovative science into VALUE for patients. We provide transformative therapies in disease areas that include oncology, ophthalmology, urology, immunology and women's health. Through our research and development programs, we are pioneering new healthcare solutions for diseases with high unmet medical need. Learn more at Astellas.com.
Are you driven to make a real difference in the lives of patients?
We're seeking passionate individuals who thrive in dynamic environments, embrace new ideas, and aren't afraid to take intelligent risks. People who act with unwavering integrity and are deeply committed to making a tangible impact.
Purpose & Scope
This role supports drug discovery efforts by applying advanced computational chemistry techniques to design and optimize small-molecule therapeutics. The position requires close collaboration with internal teams and external CROs to accelerate candidate selection and improve research productivity. The Computational Chemist will contribute to strategic decisions and innovation across multiple therapeutic areas
Role and Responsibilities
  • Computational Drug Design: Apply molecular modeling, docking, molecular dynamics, homology modeling, and structure-based design to guide compound optimization
  • Use cheminformatics and machine learning tools to analyze SAR, ADME/Tox profiles, and predict compound behavior.
  • Develop generative models, reinforcement learning pipelines, and predictive analytics for compound design and optimization
  • Curate chemical libraries, manage data pipelines, and support SAR/ADME analysis
  • Serve as lead or co-lead in projects, setting project goals and defining plans
  • Drug Design & Synthesis: Design novel compounds based on ADME and SAR principles; optimize lead molecules for potency, selectivity, and pharmacokinetics.
  • Data Analysis & Reporting: Analyze large datasets from simulations and experimental data with scientific rigor; interpret computational results and prepare detailed research reports and present findings internally and externally to technical and non-technical audiences.
  • Cross-functional Collaboration: Work closely with medicinal chemistry, biology, pharmacology, protein science, and preclinical teams to ensure drug candidates meet efficacy and safety standards. Participate in program-related meetings and contribute strategic insight
  • Intellectual Property: Identify and protect IP through patent filings and strategic documentation. Ensure accurate documentation of compound synthesis and project data
  • Foster a collaborative, transparent, and creative team environment that drives innovation and invention. Close partnership with colleagues in Japan is expected.
  • Technology Integration: Explore and apply cutting-edge technologies and global scientific trends to enhance research capabilities
  • Stay current with scientific literature and emerging technologies
  • Manage team priorities and resources in alignment with the company's overall I-Lab strategy and objectives.

CRO Management
  • Oversee computational chemistry execution at CROs, including troubleshooting and performance enhancement
  • Evaluate and onboard new CROs to improve cost-efficiency and research quality
  • Maintain weekly communication and productivity tracking with CRO teams

Required Qualifications:
  • Ph.D. in Computational Chemistry, Cheminformatics, Medicinal Chemistry, or related field; or M.S. with 5+ years of industry experience
  • Proven experience in computational support of small molecule drug discovery.
  • Familiarity with AI-driven drug design
  • Proficiency in software packages such as Schrodinger, MOE, OpenEye, Rosetta, and scientific programming (Python, Pipeline Pilot).
  • Strong understanding of organic and synthetic chemistry concepts.
  • Experience managing CRO relationships and external collaboration
  • Deep understanding of advancements in drug discovery, emerging technologies, and industry trends, and experience applying this knowledge to enhance research strategies.

Technical Expertise:
  • Molecular Modeling & Simulation: Proficient in structure-based drug design (SBDD), including molecular docking, molecular dynamics (MD), and free energy perturbation (FEP).
  • Skilled in homology modeling, pharmacophore modeling, and quantum mechanics/molecular mechanics (QM/MM) methods.
  • Experienced in cryptic pocket identification and virtual screening for challenging targets

  • Chemoinformatics & Data Science: Applies cheminformatics tools to analyze structure-activity relationships (SAR), ADME/Tox profiles, and compound clustering.
  • Uses machine learning (ML) and AI-driven platforms for compound prioritization, generative design, and predictive modeling.
  • Familiar with scripting languages like Python and platforms such as Schrödinger, MOE, and KNIME

  • Drug Discovery Integration: Designs and optimizes small molecules for potency, selectivity, and pharmacokinetics.
  • Collaborates with medicinal chemists, biologists, and pharmacologists to guide compound progression from hit to lead

Skills:
  • Strong collaboration and teamwork abilities.
  • Excellent oral and written communication in English.
  • Strategic thinking and problem-solving capabilities
  • Strong communication and influencing skills
  • Highly collaborative win-win mindset is essential

Working Environment
  • This position is based in Cambridge, MA and will require on-site work.

What awaits you at Astellas?
  • Global collaboration: Become part of a connected global business of like-minded life science leaders, all dedicated to improving patients' lives worldwide. Real-world patient impact: Contribute to transformative therapies that reach patients around the world, knowing your work makes a difference every day.
  • Relentless Innovation: Join a company at the forefront of scientific breakthroughs, where you'll have the opportunity to shape the future of healthcare.
  • A Culture of Growth: Chart your own course within a supportive environment that values your contributions, champions your development, and empowers you to pursue your passions.

Our Organizational Values and Behaviors
Values: Innovation, Integrity and Impact sit at the heart of what we do.
Behaviors: We come together as 'One Astellas', working with courage and a sense of urgency. We are outcome focused and consistently take accountability for our personal contribution.
Salary Range
$119,000-$170,000 (Final compensation will be determined based on a variety of factors, including but not limited to skills, experience and organizational equity considerations)
Benefits:
  • Medical, Dental and Vision Insurance
  • Generous Paid Time Off options, including Vacation and Sick time, plus national holidays including year-end shut down
  • 401(k) match and annual company contribution
  • Company paid life insurance
  • Annual Corporate Bonus and Quarterly Sales Incentive for eligible positions
  • Long Term Incentive Plan for eligible positions
  • Company fleet vehicle for eligible positions
  • Referral bonus program

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