Research Leader / Senior Scientist (Computational Drug Design), Cambridge, MA

Isomorphic Labs
Cambridge
Workplace: HybridFull timeFunction: Research & Scientific (R&D)Experience: 5+ yearsEducation: phdSkills: ["Strategic thinking","Creative problem solving","Communication","Interpersonal skills","Cross-functional collaboration"]

Lead AI-first computational drug discovery programs by providing scientific expertise and strategic direction across drug discovery portfolios. Guide projects from initiation through clinical candidate selection, partnering closely with ML scientists to enhance the AI platform and refine computational chemistry workflows. Establish principles for integrating cutting-edge AI/ML into modern drug design, and—where applicable—line manage and mentor a small team while driving collaboration with cross-functional partners and external CROs.

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Isomorphic Labs
Isomorphic Labs
2 days ago

Research Leader / Senior Scientist (Computational Drug Design), Cambridge, MA

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Last checked: 16 hours agoStatus: Live

Job Summary

Lead AI-first computational drug discovery programs by providing scientific expertise and strategic direction across drug discovery portfolios. Guide projects from initiation through clinical candidate selection, partnering closely with ML scientists to enhance the AI platform and refine computational chemistry workflows. Establish principles for integrating cutting-edge AI/ML into modern drug design, and—where applicable—line manage and mentor a small team while driving collaboration with cross-functional partners and external CROs.
Location: Cambridge
Workplace: Hybrid
Employment Type: Full time
Job Function: Research & Scientific (R&D)
Seniority: Manager level

Key Responsibilities

  • •Apply AI-first approaches to provide technical/strategic direction and execute drug design programs, either as a Program Lead or Computational Chemistry Lead.
  • •Collaborate cross-functionally to deliver high-quality scientific solutions to complex technical problems.
  • •Establish principles for embedding cutting-edge AI/ML into modern computational chemistry workflows across ML, Biology, and Chemistry teams.
  • •Provide strategic input and technical direction to ML platform teams.
  • •If Program Leadership: oversee external collaborations with CROs and lead programs to meet go/no-go milestones, preparing scientific proposals and reports.

Key Requirements

  • •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 CRO settings.
  • •Proven track record leading computational chemistry efforts across drug discovery programs (e.g., from hit identification through lead optimisation or candidate nomination).
  • •Experience writing and implementing Python scripts for analysis and tool development and/or using pipelining tools for cheminformatics and design workflows.
  • •For people/program management: experience leading, mentoring, and empowering a scientific team.
Experience:5+ yearsBiotechPharmaCROComputational drug designComputational chemistryArtificial intelligenceMachine learningDrug discovery
Education:PhD / Doctorate in Computational Chemistry
Skills:Strategic thinkingCreative problem solvingCommunicationInterpersonal skillsCross-functional collaboration
Languages:English
Tech Stack:PythonMachine learningArtificial intelligenceAI/MLAlphaFold

Company Brief

Isomorphic Labs
Uses machine learning and computational biology to accelerate drug discovery and design novel therapeutics by modeling protein structures, mechanisms, and interactions to identify promising targets and candidates.
Industry: Biotech
Company Size: Medium (51 to 250 employees)
Growth: Growth Stage Startup
Headquarters: London, United Kingdom
Founded: 2021
WebsiteLinkedIn