Research Leader / Senior Scientist - Computational Drug Design

About the Applied Computational Drug Design team

We are a dynamic team of Computational Chemists transforming how drug discovery happens. By partnering deeply with our machine learning colleagues, we are doing more than just leveraging the Isomorphic Labs drug design engine - we are actively shaping it. We use our computational expertise to challenge and refine our algorithms, creating a powerful symbiotic relationship between data and computation that drives our internal and collaborative portfolios. Our team works closely together in a supportive environment, where everyone is valued for their computational chemistry expertise and the experience they bring to the group. We have a strong growth mindset and prioritise continued development and learning.

Your impact

We’re hiring at the Research Leader and Senior Scientist levels, and you can apply for either position using the application form below. These roles are ideal for experienced computational chemists who are eager to shape the future of drug discovery at the intersection of computational chemistry and artificial intelligence.

Working as either a Program Lead or a Computational Chemistry Lead, you will provide scientific expertise and strategic direction for portfolio drug discovery projects, guiding them from initiation towards clinical candidate selection. Working alongside world-leading ML scientists, you will play a critical role in enhancing our AI platform through your technical expertise, and apply these improvements to drug design projects. You will have experience of working broadly across drug discovery projects, with the ability to think originally and critically, knowing when to apply innovative ideas, and think with a fresh approach. If you are a skilled Computational Chemist with a passion for applying cutting-edge technology to complex scientific challenges, this role offers an unparalleled opportunity for impact and growth.

As part of this hiring, some roles will have people management responsibilities for building teams of 2-3 Computational Chemists. In this case, you will be responsible for line managing and mentoring a talented and high-performing team, encouraging their scientific growth and career development. You’ll champion our cross-disciplinary approach, fostering a supportive team culture where continuous learning and the adoption of next-generation tools are the standard, not the exception.

What you will do

• Apply AI-first approaches to provide technical and strategic directions, and execute drug design programs. Take ownership as either an overall Program Lead or Computational Chemistry Lead.
• Collaborate cross-functionally to support the data-driven delivery of high quality scientific solutions to complex technical problems
• Establish principles for embedding cutting-edge AI/ML into modern computational chemistry workflows, ensuring seamless integration across ML, Biology, and Chemistry teams.
• Provide strategic input and technical direction to our ML platform teams.
• If Program Leadership: Champion the drug discovery pipeline, overseeing external collaborations (with CROs) and leading programs to meet critical go/no-go milestones.
  Prepare detailed scientific proposals and reports to support new and ongoing programs. 
• Embrace and champion our culture of inclusion and continuous professional development.

Skills and qualifications 

Essential:

• PhD in Computational Chemistry, or a related scientific field, or equivalent industrial experience.
• 8+ / 5+ years of professional experience in a Computational Drug Design role, operating within a biotech, pharma or CRO setting.
• Proven track record of project leadership / leading computational chemistry efforts on drug discovery programs, demonstrating significant contributions to project progression (ideally from hit identification through to lead optimisation or candidate nomination).
• Expertise in writing and implementing Python scripts for analysis and tool development, and/or utilising pipelining tools to support cheminformatics and design workflows.
• A genuine passion for drug discovery and enthusiasm for the potential of ML to transform the field.
• For a people / program management position: experience of leading a high-performing scientific team, mentoring and empowering them to thrive in their roles.
• Strong track record of scientific achievements, evidenced by publications, patents, and presentations.
• Excellent communication (written and verbal) and interpersonal skills, with an ability to work effectively in a cross-functional, collaborative team environment.
• Track record of strategic thinking and creative problem solving with a strong growth mindset, adaptability, and eagerness to learn new concepts and techniques.

Nice to have:

• Prior experience leveraging machine learning and generative AI methods for hit finding (e.g. ultra-large virtual screening and active learning), molecular design and lead optimisation (e.g. REINVENT, cofolding and AI-powered ligand/pose scoring methods).
• Knowledge of other specific drug discovery approaches like fragment-based drug design (FBDD), and alternative modalities like PROTACs, molecular glues, PPI inhibitors or stabilisers, peptides etc.
• Understanding of drug metabolism and pharmacokinetics (ADME + 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.
• Experience working with or managing activities at contract research organisations (CROs).