Principal Computational Chemist - AI-Driven Drug Design

Vertex Pharmaceuticals Incorporated; Boston (MA); Hybrid; USD 145,000 - 217,000; Full time

Benefits offered by this job

Hybrid work arrangement

Generous total rewards package

Job summary

Vertex Pharmaceuticals Incorporated in Boston seeks an experienced Computational Chemist to join the Computational Drug Design group. You will lead computational strategies for hit/lead discovery and optimization, collaborating with interdisciplinary teams to advance safe and efficacious molecules.

The role is hybrid, three days onsite, with the global Data and Computational Sciences group providing support for data analysis and AI method development. A Ph.D.

Qualifications

• Ph.D. in Computational Chemistry with 6+ years in computational drug design.
• Strong expertise in structure-based drug design and small-molecule optimization.
• Experience leveraging modern AI capabilities for design and discovery workflows.
• Proven ability to influence design and discovery strategy.

Responsibilities

• Apply computational chemistry methods to accelerate drug discovery and design.
• Provide scientific leadership across discovery programs and influence computational design approaches.
• Collaborate with medicinal chemistry and research teams to generate design hypotheses.
• Integrate structural, biological, and ADME/DMPK data to optimize compounds.
• Evaluate AI-enabled approaches for molecular design and decision support.

Skills

Python programming

Molecular modeling

AI in drug design

Data analysis

Communication skills

Education

Ph.D. in Computational Chemistry

Tools

Molecular modeling software

Job description

Vertex Pharmaceuticals Incorporated in Boston seeks an experienced Computational Chemist to join the Computational Drug Design group. You will lead computational strategies for hit/lead discovery and optimization, collaborating with interdisciplinary teams to advance safe and efficacious molecules.

The role is hybrid, three days onsite, with the global Data and Computational Sciences group providing support for data analysis and AI method development. A Ph.D.