Isomorphic Labs
Research Leader / Senior Scientist (Computational Drug Design), Cambridge, MA
Cambridge, MA +1 · Senior · Full-time · Posted Aug 28, 2026
- Location
- Cambridge, MA
Cambridge, Massachusetts, United States - Experience
- 8+ / 5+ years; the posting does not specify which level corresponds to each figure.
- Education
- PhD in Computational Chemistry, or a related scientific field, or equivalent industrial experience.
About the job
Lead computational drug design programs and apply AI/ML advances to drug discovery, from project initiation toward clinical candidate selection.
What you'll do
- Direct drug design programs as a Program Lead or Computational Chemistry Lead, including strategic decisions and project execution.
- Work with machine learning, biology, and chemistry teams to improve the AI platform and integrate AI/ML into computational chemistry workflows.
- For program leadership roles, oversee CRO collaborations and go/no-go milestones; prepare scientific proposals and reports.
What they ask for
- PhD in Computational Chemistry or a related scientific field, or equivalent industrial experience.
- 8+ / 5+ years of professional experience in a Computational Drug Design role in biotech, pharma, or a CRO setting.
- Track record of project leadership or leading computational chemistry efforts on drug discovery programs.
- Expertise writing and implementing Python scripts for analysis and tool development, and/or using pipelining tools for cheminformatics and design workflows.
Nice to have
- Experience using machine learning and generative AI for hit finding, molecular design, and lead optimisation.
- Knowledge of FBDD, alternative modalities, or ADME + DMPK principles.
Tools
Python, REINVENT
AI focus
Apply AI-first approaches to drug design, integrate cutting-edge AI/ML into computational chemistry workflows, and provide technical input to improve the AI platform.
Model-written summary · the original posting is authoritative