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, evidenced by publications, patents, and presentations.
Excellent communication (written and verbal) and interpersonal skills, with an ability to work effectively in a cross- functional, collaborative team environment.
Track record of strategic thinking and creative problem solving with a strong growth mindset, adaptability, and eagerness to learn new concepts and techniques.

Nice to have:

Experience with using frontier large language models and systems
Knowledge of other specific drug discovery approaches like fragment-based drug design (FBDD), and alternative modalities like PROTACs, molecular glues, PPI inhibitors or stabilisers, peptides etc.
Understanding of drug metabolism and pharmacokinetics (ADME + DMPK) principles.

Culture and values

We are guided by our shared values. It's not about finding people who think and act in the same way. These values help to guide our work and will continue to strengthen it.

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

Determined
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
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.

Hybrid working

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.

Please note that when you submit an application, your data will be processed in line with our privacy policy.

>> Click to view other open roles at Isomorphic Labs

Isomorphic Labs

Research Leader / Senior Research Investigator - Computational Drug Design

About the Job

Requirements

Responsibilities

Desired Qualifications