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About the Role

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. We are hiring at the Research Leader and Senior Scientist levels, ideal for experienced computational chemists 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. You will play a critical role in enhancing our AI platform through your technical expertise and apply these improvements to drug design projects.

Responsibilities

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.
Target Discovery: Successfully identify and validate therapeutic targets for early-stage portfolio projects.
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.
Line managing and mentoring a talented and high-performing team, encouraging their scientific growth and career development (for management positions).
Champion our cross-disciplinary approach, fostering a supportive team culture where continuous learning and the adoption of next-generation tools are the standard.

Requirements

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.
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).
Experience of leading a high-performing scientific team, mentoring and empowering them to thrive in their roles (for people/program management positions).
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.
Experience with using frontier large language models and systems (Nice to have).
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. (Nice to have).
Understanding of drug metabolism and pharmacokinetics (ADME + DMPK) principles (Nice to have).

Skills

Computational Chemistry
Artificial Intelligence
Drug Discovery
Machine Learning
Python Scripting
Cheminformatics
Generative AI
Large Language Models
Fragment-Based Drug Design (FBDD)
PROTACs
Molecular Glues
PPI Inhibitors
Peptides
ADME
DMPK

Location

Remote
Hybrid

Work Type

Hybrid

Experience Level

Research Leader
Senior Scientist
8+ years
5+ years

Education Level

PhD in Computational Chemistry or related scientific field
Equivalent industrial experience

About the Company

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 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 AI’s 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 world’s 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.
We are guided by our shared values: Thoughtful, Brave, Determined, Together.
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.

Equal Opportunity

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.