Team Leader / Research Leader (Computational Drug Design), London, Lausanne

Isomorphic Labs; Greater London; Hybrid; GBP 80,000 - 120,000; Full time

Job summary

A pioneering technology firm is looking for a Team Leader / Research Leader to spearhead the design of novel therapeutics. The ideal candidate holds a PhD in Computational Chemistry and has over 8 years of experience in drug discovery. Responsibilities include defining the strategic direction of therapeutic programs, leading high-performing teams, and applying AI/ML to enhance drug design processes. This position requires a hands-on approach and a commitment to fostering a culture of innovation while working in a hybrid model, requiring in-office attendance three days a week.

Benefits

Collaborative culture

Flexible hybrid working model

Equal employment opportunities

Qualifications

• PhD required in Computational Chemistry, Medicinal Chemistry, or related.
• 8+ years' experience in drug discovery stages.
• Proven leadership of computational chemistry strategies.

Responsibilities

• Define the scientific direction for drug programs.
• Oversee collaborations with external partners.
• Integrate AI/ML into chemistry workflows.

Skills

Computational Chemistry expertise

Leadership

Drug discovery process knowledge

Virtual screening proficiency

Python programming

Collaboration skills

Education

PhD in Computational Chemistry or related field

Tools

AI/ML methods

QSAR models

Job description

Team Leader / Research Leader (Computational Drug Design), London, Lausanne

Lausanne; London

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 are seeking a Team Leader / Research Leader specialising in computational chemistry to spearhead the design of novel small molecule therapeutics. This role requires a unique blend of deep scientific expertise and the ability to lead both technical projects and high‑performing teams, whilst contributing to or leading active drug discovery programs.

As a pivotal member of the Drug Design team, you will drive complex projects from early discovery through to candidate selection. You will leverage your expertise in strategic leadership and management of multi‑program pipelines to deliver life‑changing medicines using our cutting‑edge AI drug design engine.

What You Will Do

• Strategic Direction: Define the core scientific and technical direction of our small molecule therapeutic programs, ensuring alignment with company goals.
• Program Leadership: Champion the drug discovery pipeline, overseeing external collaborations (with CROs) and leading programs to meet critical go/no‑go milestones.
• Innovation & Integration: Establish principles for embedding cutting‑edge AI/ML into modern computational chemistry workflows, ensuring seamless integration across ML, Biology, and Chemistry teams.
• Talent Development: Foster a culture of scientific excellence by proactively mentoring, guiding, and evaluating the career development of team members.
• Technical Execution: Apply AI‑first approaches to provide technical and strategic directions, and execute drug design programs.

Skills and Qualifications

• PhD in Computational Chemistry, Medicinal Chemistry, Synthetic Chemistry, or a related scientific field.
• 8+ years’ professional experience in either a pharma, biotech or CRO environment working at all stages of the drug discovery process, from hit finding to lead optimisation and candidate selection.
• Proven experience leading computational chemistry strategy and execution for multiple drug discovery programs and target classes, and managing high‑performing scientific teams.
• Strong expertise in virtual screening, ligand and structure‑based drug design using physics‑based and ideally AI/ML methods.
• Proven track record of developing QSAR models using ML or deep learning methods.
• Expertise in writing and implementing Python scripts for analysis and tool development, and/or utilising pipelining tools to support cheminformatics and design workflows.
• Strong knowledge of medicinal chemistry principles including ADMET and DMPK.
• Knowledge of modalities such as PROTACs, molecular glues, PPI inhibitors or ADCs.
• Genuine passion and enthusiasm for applying AI/ML to drug design and how this can transform the field.
• Demonstrated success managing external collaborations (industry/CROs) and working effectively in cross‑functional environments.
• Growth mindset, adaptability, and eagerness to learn new concepts and techniques.

Nice to Have

• 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).
• Prior experience of leading drug discovery programs.
• Track record of authorship of relevant scientific manuscripts.

Culture and values

Thoughtful at Iso is about curiosity, creativity and care. It is about good people doing good, rigorous and future‑making science every single day.

Brave at Iso is about fearlessness, but it’s also about initiative and integrity. The scale of the challenge demands nothing less.

Determined at Iso is the way we pursue our goal. It’s a confidence in our hypothesis, as well as the urgency and agility needed to deliver on it. Because disease won’t wait, so neither should we.

Together at Iso is about connection, collaboration across fields and catalytic relationships. It’s knowing that transformation is a group project, and remembering that what we’re doing will have a real impact on real people everywhere.

Creating an extraordinary company

We believe that to be successful we need a team with a range of skills and talents. We're building an environment where collaboration is fundamental, learning is shared and every employee feels supported and able to thrive. We value unique experiences, knowledge, backgrounds, and perspectives, and harness these qualities to create extraordinary impact.

We are committed to equal employment opportunities regardless of sex, race, religion or belief, ethnic or national origin, disability, age, citizenship, marital, domestic or civil partnership status, sexual orientation, gender identity, pregnancy or related condition (including breastfeeding) or any other basis protected by applicable law. If you have a disability or additional need that requires accommodation, please do not hesitate to let us know.

It’s hugely important for us to share knowledge and build strong relationships with each other, and we find it easier to do this if we spend time together in person. This is why we follow a hybrid model, and would require you to be able to come into the office 3 days a week (currently Tuesday, Wednesday, and one other day depending on which team you’re in). If you have additional needs that would prevent you from following this hybrid approach, we’d be happy to talk through these if you’re selected for an initial screening call.