Computational Chemistry Lead — AI-Driven Drug Discovery

Isomorphic Labs; London (KY); Hybrid; USD 180,000 - 260,000; Full time

Job summary

Isomorphic Labs seeks a senior Computational Chemistry Lead to drive AI-first drug design and provide strategic direction for portfolio programs. You will work with world-class ML scientists to push analyses, model development, and in silico design across multiple therapeutic areas.

You will mentor 2–3 computational chemists, oversee collaborations with external partners, and champion a culture of continuous learning while advancing cutting-edge workflows in a hybrid environment.

Qualifications

• PhD in Computational Chemistry or related field, or equivalent industrial experience.
• 8+ years in Computational Drug Design in biotech/pharma/CRO settings.
• Led computational chemistry efforts across drug discovery programs.
• Proficient in Python scripting for analysis and tool development; experienced with pipelines for cheminformatics.
• Experience applying ML/AI to hit finding and lead optimization.
• People management experience leading 2–3 scientists.

Responsibilities

• Apply AI-first approaches to drive drug design programs and provide strategic direction.
• Collaborate cross-functionally to deliver data-driven scientific solutions.
• Embed cutting-edge AI/ML into computational chemistry workflows across ML, Biology, and Chemistry teams.
• Provide strategic input and technical direction to ML platform teams.
• Identify and validate therapeutic targets for early-stage projects.
• If leading programs, oversee collaborations with CROs and milestones.

Skills

Python scripting

ML for drug design

Computational Drug Design

Project leadership

Cross-functional collaboration

Scientific publications

Communication skills

Growth mindset

Education

PhD in Computational Chemistry

Tools

REINVENT

Pipelining tools

Cheminformatics pipelines

Job description

Isomorphic Labs seeks a senior Computational Chemistry Lead to drive AI-first drug design and provide strategic direction for portfolio programs. You will work with world-class ML scientists to push analyses, model development, and in silico design across multiple therapeutic areas.

You will mentor 2–3 computational chemists, oversee collaborations with external partners, and champion a culture of continuous learning while advancing cutting-edge workflows in a hybrid environment.