Computational Drug Designer

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, enabled by the power of machine learning, with diseases curtailed or cured starting with better and faster drug discovery. Join an interdisciplinary team driving groundbreaking innovation and contribute toward ambitious goals in a collaborative culture.

Isomorphic Labs (IsoLabs) was launched in 2021 to advance human health by building on and beyond the Nobel-winning AlphaFold system. Our interdisciplinary team of drug discovery experts and machine learning specialists has built powerful predictive and generative AI models that accelerate scientific discovery at digital speed. We believe there is an underlying symmetry between biology and information science, and we harness AI to model complex biological phenomena to help design novel molecules, anticipate drug performance, and develop innovative medicines to treat and cure devastating diseases.

You will play an integral role in our drug discovery project teams, applying your knowledge and track record of modern drug design principles to provide strategic input to advance our programs. You will apply the latest AI to computational drug design and gain hands-on experience using state-of-the-art tools for real-world challenges. Working alongside world-leading AI/ML Drug Design Platform teams, you will deliver scientific expertise and strategic direction to drive improvements in our platform.

If you are a skilled and ambitious scientist looking to take the next step in your career, joining Isomorphic Labs now offers an opportunity for personal growth and development.

• Apply your expertise in computational drug design to solve drug design problems and provide technical direction to our Platform teams.
• Collaborate internally and with third-party organisations to support data-driven delivery of high-quality designs and solutions to complex technical problems.
• Prepare detailed scientific proposals and reports to support new and ongoing drug discovery programs.
• Mentor and support the development of more junior colleagues in our growing team.
• Embrace and champion our culture of inclusion and continuous professional development.

Essential:

• PhD in Computational Chemistry, Medicinal Chemistry, Synthetic Organic Chemistry (or related technical field), or equivalent industrial experience.
• 5+ years of industrial experience in computational chemistry (CADD) in a biotech or pharma setting.
• Strong foundational knowledge of modern computational chemistry, including core concepts (cheminformatics, virtual screening, docking, machine learning models, model assessment).
• Experience contributing to structure-based drug design (SBDD) with a proven track record of success.
• Experience writing and implementing Python scripts or using pipelining tools to support project teams in cheminformatics and computational chemistry workflows.
• A genuine passion for applying AI/ML to drug design and its potential to transform the field.
• Excellent written and verbal communication and interpersonal skills, with the ability to work effectively in cross-functional teams.
• Strong growth mindset, adaptability, and eagerness to learn new concepts and techniques.

Nice to have:

• Experience working with or managing activities at contract research organisations (CROs).
• Familiarity with medicinal chemistry techniques (data analysis software, ADMET principles).
• Knowledge of FBDD and additional modalities like PROTACs, molecular glues, PPI inhibitors or stabilisers.
• Basic understanding of DMPK principles.
• Fluency in Python with ability to write code for new tools.
• Track record of authorship of scientific manuscripts or inventorship of patents.

We are guided by shared values that shape our work. Thoughtful, brave, determined, together, and a commitment to creating an extraordinary company define how we operate. We value curiosity, collaboration, integrity, and a culture that supports learning and growth.

We are committed to equal employment opportunities regardless of sex, race, religion or belief, ethnic or national origin, disability, age, citizenship, marital or civil partnership status, sexual orientation, gender identity, pregnancy or related condition, or any other basis protected by applicable law. If you have a disability or additional need that requires accommodation, please let us know.

We follow a hybrid model to share knowledge and build strong relationships. You would need to be able to come into the office 3 days a week (currently Tuesday, Wednesday, and one other day depending on your team). If you have needs that would prevent this, we are happy to discuss during the screening process.