Research Leader / Senior Research Investigator (Computational Drug Design), London

About this role

Isomorphic Labs is applying frontier AI to help unlock deeper scientific insights, faster breakthroughs, and life-changing medicines with an ambition to solve all disease.

The future is coming. A future enabled and enriched by the incredible power of machine learning. A future in which diseases are curtailed or cured starting with better and faster drug discovery.

Come and be part of an interdisciplinary team driving groundbreaking innovation and play a meaningful role in contributing towards us achieving our ambitious goals, while being a part of an inspiring and collaborative culture.

The world we want tomorrow is the one we’re building today. It starts with the culture at this company. It starts with you.

About Iso

Isomorphic Labs (IsoLabs) was launched in 2021 to advance human health by building on and beyond the Nobel-winning AlphaFold system. Since then, our interdisciplinary team of drug discovery experts and machine learning specialists has built powerful new predictive and generative AI models that accelerate scientific discovery at digital speed.

Our name comes from the belief that there is an underlying symmetry between biology and information science. By harnessing AI’s powerful capabilities, we can use it to model complex biological phenomena to help design novel molecules, anticipate how drugs will perform and develop innovative medicines to treat and cure some of the world’s most devastating diseases.

We have built a world-leading drug design engine comprising AI models that are capable of working across multiple therapeutic areas and drug modalities. We are continually innovating on model architecture and developing cutting-edge capabilities to advance rational drug design.

Every day, and with each new breakthrough, we’re getting closer to the promise of digital biology, and achieving our ambitious mission to one day solve all disease with the help of AI.

Your impact

We’re hiring for our Computational Chemistry team across two different focus areas which are:

• Early-Stage & Hit ID Specialist: Drive early portfolio target selection and progression and lead in silico hit-finding strategies.

• Portfolio Specialist: Lead computational chemistry strategy across active portfolio programs, partnering with medicinal chemists to optimise leads toward candidate nomination.

Working as either a Program Lead or a Computational Chemistry Lead, you will provide scientific expertise and strategic direction for portfolio drug discovery projects, guiding them from initiation towards clinical candidate selection. Working alongside world-leading ML scientists, you will play a critical role in enhancing our AI platform through your technical expertise, and apply these improvements to drug design projects. You will have experience of working broadly across drug discovery projects, with the ability to think originally and critically, knowing when to apply innovative ideas, and think with a fresh approach. If you are a skilled Computational Chemist with a passion for applying cutting-edge technology to complex scientific challenges, this role offers an unparalleled opportunity for impact and growth.

As part of this hiring, some roles will have people management responsibilities for building teams of 2-3 Computational Chemists. In this case, you will be responsible for line managing and mentoring a talented and high-performing team, encouraging their scientific growth and career development. You’ll champion our cross-disciplinary approach, fostering a supportive team culture where continuous learning and the adoption of next-generation tools are the standard, not the exception.

What you will do

• Apply AI-first approaches to provide technical and strategic directions, and execute drug design programs. Take ownership as either an overall Program Lead or Computational Chemistry Lead.

• Collaborate cross-functionally to support the data-driven delivery of high quality scientific solutions to complex technical problems

• Establish principles for embedding cutting-edge AI/ML into modern computational chemistry workflows, ensuring seamless integration across ML, Biology, and Chemistry teams.

• Provide strategic input and technical direction to our ML platform teams.

• Target Discovery: Successfully identify and validate therapeutic targets for early-stage portfolio projects

• If Program Leadership: Champion the drug discovery pipeline, overseeing external collaborations (with CROs) and leading programs to meet critical go/no-go milestones. Prepare detailed scientific proposals and reports to support new and ongoing programs.

• Embrace and champion our culture of inclusion and continuous professional development.

Skills and qualifications

Essential:

• 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, operating within a biotech, pharma or CRO setting.

• Proven track record of project leadership / leading computational chemistry efforts on drug discovery programs, demonstrating significant contributions to project progression (ideally from hit identification through to lead optimisation or candidate nomination).

• Expertise in writing and implementing Python scripts for analysis and tool development, and/or utilising pipelining tools to support cheminformatics and design workflows.

• A genuine passion for drug discovery and enthusiasm for the potential of ML to transform the field.

• Prior experience leveraging machine learning and generative AI methods for hit finding (e.g. ultra-large virtual screening and active learning), molecular design and lead optimisation (e.g. REINVENT, cofolding and AI-powered ligand/pose scoring methods).

• For a people / program management position: experience of leading a high-performing scientific team, mentoring and empowering them to thrive in their roles.

• Strong track record of scientific achievements,…