Structural Cheminformatics Scientist, LondonIsomorphic Labs

London 09-01-2024

Structural Cheminformatics Scientist, London

Please note that there is some degree of flexibility around the level of seniority in the position - you're a cheminformatician who is either a Research Investigator or a Senior Research Investigator, with an active hands-on role as an individual contributor, rather than being a people manager.

Isomorphic Labs is a new Alphabet company that is reimagining drug discovery through an AI-first approach.

We are on a mission to accelerate the speed, increase the efficacy and lower the cost of drug discovery. You'll be working at the cutting edge of the new era of 'digital biology' to deliver a transformative social impact for the benefit of millions of people. 

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

Your impact 

You will be joining as a foundational member of a new “Structural Cheminformatics” team, focused on tackling the most challenging drug discovery problems at proteome-wide scales.

As a member of the Structural Cheminformatics team, you will be responsible for the application and development of applied ML methods leveraging our state-of-the-art platform to characterise and interrogate the proteome unlike ever before. The scope of work spans the study of protein folds, protein-protein and protein-ligand interactions, with the goal of designing novel therapeutics. You will design and execute on bold strategies to answer questions around druggability, selectivity, and toxicity spanning all protein classes.

Structural Cheminformatics will be a multi-disciplinary team, working alongside world-class ML, Engineering, Product, and Drug Discovery teams. You will collaborate to deliver scientific expertise and strategic direction to drive the development of our platform and apply it to unsolved drug design problems.

If you are a skilled and ambitious scientist looking to take the next step in your career, joining Isomorphic Labs now will catapult you out of your comfort zone, and provide you with an amazing opportunity for personal growth and technical development.

What you will do 

  • Combine your expertise in cheminformatics and structural biology with internal state-of-the-art ML models and representations to create creative solutions for the identification of novel drug targets, exploring selectivity, and characterising ligandability.
  • Design robust in silico experiments that evaluate platform performance at proteome-wide scales.
  • Work closely with the Exploratory Sciences team to explore emerging chemical biology datasets and new modalities, with the potential of converting this work into new portfolio projects.
  • Collaborate both internally and with third party organisations, interacting within multidisciplinary teams to support data-driven delivery of high quality scientific solutions to complex technical problems. 
  • Analyse and interpret data from active drug discovery projects.
  • Prepare detailed scientific proposals, presentations, and reports to support new and ongoing programs.
  • Embrace and champion our culture of inclusion and continuous professional development.

Skills and qualifications 


  • Ph.D. in computational chemistry, cheminformatics, bioinformatics, or a related technical field, or equivalent experience.
  • Experience developing or working with ML models and tools pertinent to drug discovery.
  • Experience working with protein structures, peptides, and/or small molecule data.
  • Broad knowledge of the current computational chemistry, cheminformatics, and ML methods.
  • Strong programming skills in Python.
  • Strong analytical and creative problem-solving skills.
  • Ability to work independently and as part of a team.

Nice to have:

  • Broad knowledge of the human proteome, including protein function, protein folds, and experimental and computational methods used to characterise proteins.
  • Direct experience of working in pharma or biotech companies on drug discovery projects.
  • Experience of contributing to Structure-Based Drug Design problems.
  • Track record of authorship of relevant scientific literature.

Culture and values

What does it take to be successful at IsoLabs? It's not about finding people who think and act in the same way, but we do have some shared 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.

In this 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 inclusive company

We realise that to be successful we need our teams to reflect and represent the populations we are striving to serve. We’re working to build a supportive and inclusive environment where collaboration is encouraged and learning is shared. We value diversity of experience, 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 be able to share knowledge and establish relationships with each other, and we find it easier to do this if we spend time together in person. This is why we’ve decided to follow a hybrid model, and would require you to be able to come into the office 3 days a week (currently Tue, Wed, and one other day depending on which team you’re in).  As an equal opportunities employer we are committed to building an equal and inclusive team. 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


Applications are now closed