Research Leader / Senior Scientist, Computational Drug Design at Isomorphic Labs (Cambridge, MA)
Job Description
Isomorphic Labs is hiring computational chemists at Research Leader and Senior Scientist level in Cambridge, Massachusetts, to lead drug design programmes with an AI-first approach and help shape the company’s drug design engine. Candidates apply once and are considered for either level.
At a glance
- Role: Research Leader or Senior Scientist, Computational Drug Design
- Where: Cambridge, Massachusetts, USA
- Team: Applied Computational Drug Design
- Experience: 8+ years (Research Leader) or 5+ years (Senior Scientist) in computational drug design
- Apply: open until filled (re-checked 12 October 2026)
About the computational drug design role
- Apply AI-first approaches to set technical and strategic direction for drug design programmes, as Program Lead or Computational Chemistry Lead
- Establish principles for embedding AI and machine learning into computational chemistry workflows across the ML, biology and chemistry teams
- Give strategic input and technical direction to the ML platform teams
- For programme leadership: champion the pipeline, oversee collaborations with contract research organisations (CROs), lead programmes to go/no-go milestones, and prepare scientific proposals and reports
Isomorphic’s drug design engine combines AI models that predict how molecules and proteins interact with models that generate new candidate molecules. Engineering and research roles there sit close to real drug discovery programmes, so model quality and speed translate directly into scientific decisions.
What Isomorphic Labs is looking for
- A PhD in computational chemistry or a related field, or equivalent industrial experience
- 8+ (Research Leader) or 5+ (Senior Scientist) years in a computational drug design role in biotech, pharma or a CRO
- A record of leading computational chemistry on drug discovery programmes, ideally from hit identification to lead optimisation or candidate nomination
- Python scripting for analysis and tool development, and/or pipelining tools for cheminformatics and design
- Publications, patents and presentations, strong communication, and, for people-lead roles, experience leading a scientific team
Nice to have
- Machine learning and generative AI for hit finding, such as ultra-large virtual screening and active learning
- AI methods for molecular design and lead optimisation, such as REINVENT, co-folding and AI-powered pose scoring
Pay and location
Isomorphic Labs’ posting does not state a salary. The role is based in Cambridge, Massachusetts.
How to apply
Apply through the official Isomorphic Labs job posting. Isomorphic Labs’s posting does not give a closing date, so the role is open until filled; ResearchJobs.in will re-check this listing on 12 October 2026. Check the posting for location and work-authorisation details before you apply.
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Hiring institution: Isomorphic Labs
Official advertisement: job-boards.greenhouse.io
How to prepare for this application
- Programme stories: prepare one programme you took from hit to lead, with the decisions computation drove.
- AI in chemistry: be ready to critique co-folding and generative design methods: where they help, where they fail.
- Workflows: describe a Python or pipelining tool you built that others relied on.
- CRO management: explain how you kept an external partner on track to a milestone.
- Leadership level: decide whether you are aiming for Research Leader or Senior Scientist and say why.
About Isomorphic Labs
Isomorphic Labs was launched in 2021 to advance human health by building on and beyond the Nobel-winning AlphaFold system. Its interdisciplinary team of drug discovery experts and machine learning specialists builds predictive and generative AI models for drug design, across many therapeutic areas and drug types, with the long-term ambition of helping to solve disease.
