Lead Computational Chemist, AI‑Driven Drug Design

Astellas Pharma; Cambridge (MA); On-site; USD 119,000 - 170,000; Full time

Benefits offered by this job

Medical, Dental & Vision

401(k) match

Life insurance

Annual bonus & incentives

Long-term incentives

Company vehicle

Referral bonus

Job summary

Astellas Pharma is seeking a Computational Chemist in Cambridge, MA to support drug discovery using advanced computational chemistry, AI-driven design, and CRO partnerships. The candidate will collaborate across medicinal chemistry, biology, pharmacology, and data science to optimize small molecules and drive project success.

The role emphasizes on-site work in Cambridge, MA with opportunities to lead strategic initiatives and contribute to multiple therapeutic areas, staying current with

Qualifications

• Ph.D. in Computational Chemistry, Cheminformatics, Medicinal Chemistry, or related field or MS with industry experience.
• Experience in computational support of small-molecule drug discovery.
• Familiarity with AI-driven drug design and software tools.
• Strong understanding of organic and synthetic chemistry concepts.
• Experience managing CRO relationships and external collaboration.

Responsibilities

• Apply molecular modeling, docking, MD, and design to guide compound optimization.
• Use ML/AI to analyze SAR, ADME/Tox and predict compound behavior.
• Develop generative models and predictive analytics for design.
• Manage data pipelines and curate chemical libraries for SAR/ADME analyses.
• Lead or co-lead projects with clear goals and plans.
• Collaborate with medicinal chemistry, biology, and pharmacology teams.
• Oversee CRO execution and onboarding to improve cost-efficiency.

Skills

Molecular Modeling

Structure-based design

Molecular docking

Molecular dynamics

QM/MM

Homology modeling

Pharmacophore modeling

Virtual screening

Cheminformatics

Data Science

Machine learning

Python

KNIME

Scripting

Education

Ph.D. in Computational Chemistry or related field

M.S. with 5+ years of industry experience

Tools

Schrödinger

MOE

OpenEye

Rosetta

Python

Pipeline Pilot

KNIME

Job description

Astellas Pharma is seeking a Computational Chemist in Cambridge, MA to support drug discovery using advanced computational chemistry, AI-driven design, and CRO partnerships. The candidate will collaborate across medicinal chemistry, biology, pharmacology, and data science to optimize small molecules and drive project success.

The role emphasizes on-site work in Cambridge, MA with opportunities to lead strategic initiatives and contribute to multiple therapeutic areas, staying current with