Computational Drug Designer, London

Isomorphic Labs; London; Hybrid; GBP 35,000 - 55,000; Full time

Job summary

Isomorphic Labs seeks a Computational Drug Designer in London to join an interdisciplinary team driving innovations in AI-driven drug discovery. This role offers exceptional mentorship and the opportunity to apply computational skills on cutting-edge projects that advance human health through better drug design.

Benefits

Mentorship and training opportunities

Inclusive, collaborative culture

Hybrid working model

Qualifications

• PhD in computational chemistry, medicinal chemistry, or a related technical field.
• Strong foundational knowledge of modern computational chemistry.
• Demonstrated problem-solving skills and scientific curiosity.

Responsibilities

• Collaborate with interdisciplinary teams on early phase drug discovery projects.
• Contribute to drug design using Iso's technologies.
• Analyse and interpret biological and chemical data.

Skills

Problem-solving

Scientific curiosity

Collaboration

Communication

Adaptability

Passion for AI/ML

Education

PhD in computational chemistry or related field

Tools

Python

Job description

Join to apply for the Computational Drug Designer, London role at Isomorphic Labs

Join to apply for the Computational Drug Designer, London role at Isomorphic Labs

We are here to advance human health, by reimagining drug discovery with the power and pace of artificial intelligence.

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 by better and faster drug discovery.

Our values exist in service of that future. We think they’ll help us bring it closer, too.

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 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, but we didn’t stop there! 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 that are capable of working across multiple therapeutic areas and drug modalities. The company is continually innovating on model architecture and developing cutting-edge capabilities to advance rational drug design.

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 be defining 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

Essential:

• 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 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

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

Seniority level

• Seniority level

  Associate

Employment type

• Employment type

  Full-time

Job function

• Job function

  Design, Art/Creative, and Information Technology

• Industries

  Biotechnology Research, Research Services, and Software Development

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