Computational Drug Design Lead — AI-Driven Discovery

Isomorphic Labs; Greater London; Hybrid; GBP 95,000 - 150,000; Full time

Benefits offered by this job

Hybrid work model

Office in London

Job summary

Isomorphic Labs in London is seeking a Research Leader / Senior Research Investigator (Computational Drug Design) to guide AI-driven drug discovery programs. You will lead cross-disciplinary teams, drive target identification, and shape the company’s computational chemistry strategy.

The role offers leadership opportunities, collaboration with top ML scientists, and the chance to advance digital biology through cutting-edge AI models and platforms.

Qualifications

• PhD in computational chemistry or related field with strong publication record.
• 8+ years in computational drug design; leadership experience preferred.
• Proven track record leading chemist teams on drug discovery programs.
• Experience writing Python scripts and building cheminformatics pipelines.

Responsibilities

• Apply AI-first approaches to provide technical and strategic directions for drug design programs.
• Collaborate cross-functionally to deliver data-driven scientific solutions.
• Embed cutting-edge AI/ML into computational chemistry workflows across teams.
• Provide strategic input to ML platform teams and roadmaps.
• Target discovery: identify and validate therapeutic targets for early programs.
• Lead external collaborations and program milestones when in leadership roles.
• Promote inclusion and continuous professional development within the team.

Skills

Computational Chemistry PhD

Drug Design Leader

Python Scripting

ML for drug design

Team Leadership

Education

PhD in Computational Chemistry

Tools

REINVENT

AI platforms

Python

Job description

Isomorphic Labs in London is seeking a Research Leader / Senior Research Investigator (Computational Drug Design) to guide AI-driven drug discovery programs. You will lead cross-disciplinary teams, drive target identification, and shape the company’s computational chemistry strategy.

The role offers leadership opportunities, collaboration with top ML scientists, and the chance to advance digital biology through cutting-edge AI models and platforms.