Computational Drug Designer, London London

We are here to advance human health by reimagining drug discovery with the power and pace of artificial intelligence. The future is coming, enabled and enriched by the incredible power of machine learning, where diseases are curtailed or cured by better and faster drug discovery. Come and be part of an interdisciplinary team driving groundbreaking innovation and play a meaningful role in contributing towards achieving our ambitious goals while being part of an inspiring and collaborative culture.

About Iso

Isomorphic Labs (IsoLabs) was founded in 2021 and is led by Sir Demis Hassabis. Our aim is to usher in a new era of biomedical breakthroughs and find cures for some of humanity’s devastating diseases. Our foundations are built on the success of Google DeepMind’s AlphaFold, and we are continuing to develop and implement state-of-the-art technologies as we move towards our goal of dramatically accelerating and improving the process of designing and bringing new medicines to patients. We have built a world-leading drug design engine comprising foundational AI models capable of working across multiple therapeutic areas and drug modalities.

Your impact

As part of our expansion, we are excited to hire talented and motivated Computational Drug Designers. This is a fantastic opportunity for scientists early in their careers to enter the exciting field of AI-driven drug discovery. You will be an integral part of project teams, learning how to apply the latest AI to drug design. Working alongside experienced medicinal and computational drug designers, as well as machine learning engineers within an interdisciplinary team, you will receive dedicated mentorship and gain hands-on experience applying state-of-the-art computational tools to real-world drug discovery challenges. You will be working within the early stages of drug discovery projects and in highly exploratory projects to develop new chemical starting points. Your contributions will define the success of the future portfolio at Iso. If you are ambitious, eager to learn, and want to apply your computational skills in a cutting-edge environment, Isomorphic Labs offers an unparalleled opportunity for growth.

What you will do

• Collaborate with Medicinal Chemistry, Biology, Computational Biology, Machine Learning Engineers in early phase drug discovery projects.
• Contribute to Drug Design: Apply your knowledge on virtual screening approaches, new modalities and novel approaches to target engagement using Iso’s ground-breaking technologies.
• Technology Assessment: Work closely with machine learning engineers in assessing and troubleshooting our latest technology for particular protein targets.
• Data Analysis & Interpretation: Analyse and interpret biological and chemical data using tools such as Python (Pandas/Polars) or KNIME.
• Collaborate Effectively: Work within multi-disciplinary project teams (including medicinal chemists, biologists, DMPK scientists, AI/ML researchers) and manage relationships with external CROs under guidance.
• Communicate Science: Prepare clear summaries, reports, and presentations of your work for internal meetings and potentially contribute to documentation for external partners.
• Learn and Grow: Actively seek, and engage in, learning opportunities, embrace feedback, and contribute positively to our inclusive and science-driven culture.

Skills and qualifications

• PhD in computational chemistry, medicinal chemistry, synthetic organic chemistry, or a related technical field, or equivalent experience.
• Strong foundational knowledge of modern computational chemistry.
• Foundational understanding of core computational chemistry concepts (e.g. cheminformatics, virtual screening, docking, machine learning models, model assessment).
• Demonstrated problem-solving skills and scientific curiosity.
• Excellent communication (written and verbal) and interpersonal skills, with an ability to work effectively in a collaborative team environment.
• A genuine passion and enthusiasm for applying AI/ML to drug discovery and how this can transform the field.
• A strong growth mindset, adaptability, and eagerness to learn new concepts and techniques.
• Comfortable working within ambiguous environments and prepared to challenge the way we do drug discovery.

Nice to have:

• 1-5 years of relevant postdoctoral or industrial computational chemistry experience.
• Experience working with or managing activities at Contract Research Organisations (CROs).
• Familiarity with medicinal chemistry techniques (e.g., data analysis software, ADMET principles).
• Knowledge of specific drug discovery approaches like Structure-Based Drug Design (SBDD), Fragment-Based Drug Design (FBDD), and alternative modalities like PROTACs, Molecular Glues, PPI Inhibitors or Stabilisers etc.
• Basic understanding of Drug Metabolism and Pharmacokinetics (DMPK) principles.
• Fluent in Python with the ability to write code for new tools.
• Track record of authorship of relevant scientific manuscripts and/or inventorship of composition of matter patents.

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: At Iso, it is about curiosity, creativity and care. It is about good people doing good, rigorous and future-making science every single day.
• Brave: At Iso, it is about fearlessness, initiative and integrity. The scale of the challenge demands nothing less.
• Determined: At Iso, it’s 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.
• Together: At Iso, it is about connection, collaboration across fields and catalytic relationships.

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.