Senior Principal Scientist, Agentic Systems Development Drug Discovery

Key Duties and Responsibilities

Job Description Vertex is seeking an accomplished Senior Principal Scientist with proven record of developing, testing and deploying scientific computational methods and agentic AI systems for drug discovery. In this role, you will work across modalities with emphasis on small molecules to develop, test, and deploy AI-enabled solutions that enhance scientific workflows, improve decision-making, and increase productivity. As a scientific developer and trusted scientific computational methods and cheminformatics expert, you will establish AI testing and evaluations strategies and drive the development of high performant, AI-enabled scientific workflows.

This is a highly collaborative position at the intersection of computational sciences, research teams, and Digital Technology & Engineering. This is a Boston based, hybrid position requiring 3 days/week onsite.

• Translate scientific requirements into agentic AI solutions that can autonomously reason, plan, and execute complex tasks
• Build, test, and deploy AI-enabled solutions that support drug discovery across small molecule and protein therapeutics
• Collaborate with computational scientists, software engineers, and cross-functional project teams to deliver scalable AI solutions
• Apply software engineering, Dev Ops, and compliance best practices to deliver production-grade AI systems
• Design and implement testing, evaluation, and validation strategies for agentic AI systems
• Contribute to innovation efforts that help research programs realize value from Agentic AI and Generative AI technologies
• Stay current with emerging agentic AI patterns and prototype new capabilities to evaluate their scientific impact

Deep understanding of drug discovery, with the ability to bridge the gap between scientific requirements and production-ready AI solutions. Expert knowledge of small molecule scientific computational methods and cheminformatics. Working knowledge of building AI agents including tools, orchestration and multi-step reasoning. Strong experience with scientific software development; well versed in CI/CD and Dev Ops practices. Strong Python skills and solid machine learning/AI foundations - able to write clean, production-grade code with a firm grasp of system design principles.

Expertise in one or more of the following areas: cheminformatics, machine learning, computational drug discovery, scientific data science. Strong understanding of modern AI technologies, including large language models, agentic systems, retrieval-augmented workflows, and AI-assisted scientific applications. Excellent communication skills, collaboration, and stakeholder-management skills; can explain technical trade-offs to non-technical stakeholders.

Ph.D. in Computational Chemistry, Cheminformatics, or a related scientific discipline. More than 8 years of experience in scientific software development and application to drug discovery programs. Hands‑on experience developing, deploying, and managing AI‑enabled scientific products, platforms, or applications. Demonstrated success translating scientific opportunities into scalable computational, data science, software, or AI capabilities that deliver measurable scientific and business impact. Significant experience working across discovery research, computational sciences, data science, and engineering organizations.

Experience applying AI, machine learning, or advanced computational methods to real‑world drug discovery challenges.

Pay Range: $168,000 - $252,000. Disclosure Statement:
The range provided is based on what we believe is a reasonable estimate for the base salary pay range for this job at the time of posting. This role is eligible for an annual bonus and annual equity awards. Some roles may also be eligible for overtime pay, in accordance with federal and state requirements. Actual base salary pay will be based on a number of factors, including skills, competencies, experience, and other job‑related factors permitted by law.

At Vertex, our Total Rewards offerings also include inclusive market‑leading benefits to meet our employees wherever…