Job Description
Research Senior Scientist – Cheminformatics & AI/ML
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Location: Boston, MA
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Industry: Pharmaceutical / Biotechnology / Drug Discovery / Artificial Intelligence
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About the Role
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A leading pharmaceutical and biotechnology organisation is seeking a Research Senior Scientist – Cheminformatics & AI/ML to develop and apply advanced computational and AI technologies to accelerate drug discovery.
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This role combines cheminformatics, agentic AI, machine learning, data engineering and computational chemistry, with a focus on building scalable systems that support the design-make-test-analyze (DMTA) drug discovery cycle.
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Key Responsibilities
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- Develop and deploy agentic AI systems for drug discovery and computational chemistry applications.
- Integrate chemical and biological databases, foundation models, scientific software and multi-step computational workflows.
- Design scalable computational workflows across cloud and high-performance computing environments.
- Implement MLOps and model lifecycle management, including workflow orchestration, CI/CD, model registries, monitoring and deployment.
- Build, maintain and search ultra-large chemical databases using distributed computing and high-performance search technologies.
- Apply cloud storage, vector search and chemical indexing technologies to large-scale molecular datasets.
- Develop and automate computational workflows using Python, R, C/C++ or similar programming languages.
- Apply cheminformatics platforms and libraries, particularly RDKit, to support drug discovery research.
- Develop and deploy predictive models and computational tools throughout the DMTA cycle.
- Lead strategic initiatives aimed at accelerating and improving drug discovery workflows.
- Collaborate with scientists, computational researchers and technology teams to translate emerging AI/ML capabilities into practical research applications.
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Qualifications
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- PhD in Computational Chemistry, Cheminformatics, Computer Science or a related discipline.
- 2+ years of experience in a pharmaceutical or biotechnology environment.
- Demonstrated experience developing and applying agentic AI systems within drug discovery.
- Strong experience integrating scientific databases, foundation models, software tools and computational workflows.
- Hands-on experience with MLOps, model deployment and lifecycle management.
- Experience with scalable data engineering, distributed computing and high-performance database/search technologies.
- Strong programming and scripting capabilities, particularly Python.
- Advanced experience with cheminformatics tools such as RDKit.
- Strong understanding of the DMTA drug discovery cycle and predictive modelling applications.
- Experience leading computational or technology initiatives that improve drug discovery efficiency.
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Compensation
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$137,000 – $215,270 base salary annually, with potential eligibility for additional incentive compensation and comprehensive benefits.
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Industry
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Pharmaceuticals | Biotechnology | Drug Discovery | AI/ML | Computational Chemistry | Cheminformatics | Scientific Computing