Computational Drug Designer, London

Iso; City Of London; Hybrid; GBP 60,000 - 80,000; Full time

Job summary

A company focused on AI in drug discovery is seeking a scientist with expertise in computational chemistry to contribute to innovative drug design projects. You will work on real-world challenges using state-of-the-art tools in a hybrid environment. The ideal candidate holds a PhD and has 5 years of relevant experience in a biotech or pharma setting. Excellent communication skills and a passion for AI-driven solutions are essential for success in this role.

Benefits

Hybrid working model

Career development opportunities

Collaborative work environment

Qualifications

• PhD in relevant field or equivalent industrial experience.
• 5 years of experience in computational chemistry in a biotech or pharma setting.
• Strong knowledge of modern computational chemistry concepts.
• Experience with structure-based drug design tasks.
• Excellent communication skills and teamwork.

Responsibilities

• Apply expertise in computational drug design to solve problems.
• Collaborate to deliver high-quality designs and solutions.
• Prepare scientific proposals and reports.
• Mentor junior colleagues.
• Champion a culture of inclusion and professional development.

Skills

Computational Chemistry

Medicinal Chemistry

Synthetic Organic Chemistry

Python scripting

Machine Learning

Cheminformatics

Education

PhD in Computational Chemistry or related field

Tools

Python

Job description

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 AIs 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 worlds 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

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 gaining hands‑on experience using state‑of‑the‑art computational tools for real‑world drug discovery challenges. 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 will lift you out of your comfort zone and provide you with an amazing opportunity for personal growth and development.

What you will do

• 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 the 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.

Skills and qualifications

Essential

• PhD in Computational Chemistry Medicinal Chemistry Synthetic Organic Chemistry (or a related technical field) or equivalent industrial experience.
• 5 years industrial experience in computational chemistry (CADD) operating within a biotech or pharma setting.
• Strong foundational knowledge of modern computational chemistry including core computational chemistry concepts (e.g. cheminformatics virtual screening docking machine learning models model assessment).
• Experience of contributing to structure‑based drug design (SBDD) problems with a proven track record of success.
• Experience of writing and implementing Python scripts or utilising pipelining tools to support project teams in cheminformatic and computational chemistry design workflows.
• A genuine passion and enthusiasm for applying AI / ML to drug design and how this can transform the field.
• Excellent communication (written and verbal) and interpersonal skills with an ability to work effectively in a cross‑functional collaborative team environment.
• A 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 (e.g. data analysis software ADMET principles).
• Knowledge of other specific drug discovery approaches like 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.
• Fluency 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. Its 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 its also about initiative and integrity. The scale of the challenge demands nothing less.

Determined

Determined at Iso is the way we pursue our goal. Its a confidence in our hypothesis as well as the urgency and agility needed to deliver on it. Because disease wont wait so neither should we.

Together

Together at Iso is about connection collaboration across fields and catalytic relationships. Its knowing that transformation is a group project and remembering that what were 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. Were 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

Its 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.

Key Skills

• Graphic Design
• Layout Design
• Logo Design
• CAD
• Adobe Creative Suite
• SolidWorks
• Drafting
• Adobe Photoshop
• Autocad
• Adobe Illustrator
• Catia
• Adobe Indesign