Senior Principal Scientist, Applied AI & Agentic Systems for Small-Molecule Drug Discovery

Vertex Pharmaceuticals · Boston, MA

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ResearchFull-time$168k–$252kCompany career page

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Role summary

Vertex Pharmaceuticals seeks a senior scientific leader to advance artificial intelligence and agentic systems in small-molecule drug discovery. This role bridges computational drug design, data science, and engineering to develop AI-enabled workflows that enhance molecular design, hypothesis generation, and decision-making across the discovery-to-analysis cycle.

What they're looking for

Ph.D. in Computational Chemistry, Chemistry, Computer Science, Data Science, Engineering, or related discipline
8+ years applying computational chemistry and cheminformatics to small-molecule drug discovery programs
Deep expertise in computational chemistry, cheminformatics, machine learning, or scientific data science
Strong understanding of large language models, agentic systems, and AI-assisted scientific applications
Demonstrated ability to define evaluation frameworks and validation strategies for AI research tools
Proven track record leading cross-functional initiatives and driving organizational transformation
Experience with protein therapeutics or emerging therapeutic modalities strongly preferred

What you'll be doing

Drive strategic application of AI and agentic systems across small-molecule drug discovery and related modalities
Partner with project teams to develop and deploy AI co-scientists supporting design, analysis, and lead optimization
Define scientific evaluation frameworks and establish success metrics for AI-enabled workflows
Serve as scientific bridge between Drug Discovery, Data & Methods, and Digital Technology & Engineering teams
Lead adoption through scientist engagement, education, and change management while ensuring responsible AI compliance

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