Senior Principal Scientist, Agentic Systems Development for Drug Discovery

Vertex Inc.•Boston, MA

11d•$168,000 - $252,000•Hybrid

About The Position

Vertex is seeking an accomplished Senior Principal Scientist with a 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-performance, 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.

Requirements

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 DevOps 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

Responsibilities

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, DevOps, 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.