Lead Computational Chemist — Drug Discovery & AI

astellas; Massachusetts; On-site; USD 119,000 - 170,000; Full time

Benefits offered by this job

Medical, Dental & Vision Insurance

401(k) match and annual bonus

Paid time off

Job summary

Astellas in Cambridge, MA is seeking a Computational Chemist to design and optimize small molecule therapeutics. You will collaborate with medicinal chemistry, biology, pharmacology, and CRO partners to accelerate candidate progression using AI-driven design, molecular modeling, and data analytics.

Based in Cambridge on-site, you will contribute to strategic decision making across programs and manage CRO relationships to ensure research quality and efficiency.

Qualifications

• PhD in Computational Chemistry or related field, or MS with 5+ years industry experience.
• Experience in computational support of small molecule drug discovery.
• Familiarity with AI-driven drug design.
• Experience managing CRO relationships and external collaboration.
• Proficiency in software and programming (Python, Schrödinger, MOE, OpenEye, Rosetta).

Responsibilities

• Apply molecular modeling, docking, MD, and structure-based design to guide optimization.
• Analyze SAR, ADME/Tox with cheminformatics and ML tools.
• Develop generative models and predictive analytics for design.
• Curate chemical libraries, manage data pipelines, support SAR/ADME analysis.
• Lead or co-lead projects and define plans and goals.
• Collaborate with medicinal chemistry, biology, pharmacology, and CRO teams.
• Oversee CRO execution and onboarding to improve cost-efficiency and quality.

Skills

Molecular modeling

MD simulations

SBDD

QM/MM

Homology modeling

Cheminformatics

Machine learning

Python

Data analysis

Biotech collaboration

Education

PhD in Computational Chemistry or related field

MS with 5+ years of industry experience

Tools

Schrodinger

MOE

OpenEye

Rosetta

KNIME

Schrödinger

Python scripting

Job description

Astellas in Cambridge, MA is seeking a Computational Chemist to design and optimize small molecule therapeutics. You will collaborate with medicinal chemistry, biology, pharmacology, and CRO partners to accelerate candidate progression using AI-driven design, molecular modeling, and data analytics.

Based in Cambridge on-site, you will contribute to strategic decision making across programs and manage CRO relationships to ensure research quality and efficiency.