Computational Drug Design Jobs (NOW HIRING)

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. A future enabled and enriched by the incredible power of machine learning. A future in which diseases are curtailed or cured starting with better and faster drug discovery.
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 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 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.
About the Computational Drug Design Team
We are building a dynamic team of Computational Chemists in Cambridge, MA within the Drug Design and Medical Research function. We drive the computational chemistry strategy for our internal portfolio and collaboration projects. Crucially, we partner closely with our AI/ML colleagues, using our domain expertise to augment the Isomorphic Labs Drug Design Engine and leverage its power to accelerate drug design. We foster a supportive, learning-focused environment where every member is valued, and continuous professional development is a priority.
Your Impact
As part of our expansion to Cambridge, MA, we are seeking an experienced and strategic Head of Computational Drug Design to join our foundational Drug Design team. This is a pivotal role for a motivated scientific leader eager to shape the future of drug discovery at the intersection of computational chemistry and artificial intelligence. This role requires a unique blend of deep scientific expertise and the ability to lead both technical projects and high-performing teams, whilst contributing to or leading active drug discovery programs.
You will provide scientific leadership and strategic direction for the Computational Drug Design team, responsible for delivery and guidance of projects to clinical candidate nomination. Additionally, you will oversee and mentor a team of talented Computational Drug Designers, fostering their scientific growth and career development. Working alongside world-leading AI Scientists, you will play a critical role in establishing principles for embedding AI/ML into modern computational chemistry workflows, ensuring seamless integration across ML, Biology, and Chemistry teams. You will partner with our Head of Chemistry, Drug Design to champion the drug discovery pipeline, overseeing external collaborations (with CROs) and lead programs to deliver critical go/no-go milestones. Critical to this role will be the ability to build highly effective and efficient connectivity with Medicinal Chemistry, Biology and Pre-Clinical Development teams to accelerate pace to the clinic. If you are a skilled Computational Chemist with leadership experience and a passion for applying cutting-edge technology to complex scientific challenges, this role offers an unparalleled opportunity for impact and growth.
What you will do

• Apply your knowledge and track record of modern drug design and discovery principles to deliver our Drug Design portfolio.
• Provide direct line management for a growing team of Computational Chemists. Set clear goals, provide regular feedback, support their professional development, and foster a collaborative and high-performance team environment.
• Provide strategic input and technical direction to our AI/ML platform teams.
• Collaborate both internally and with third party organisations, interacting within multidisciplinary teams, to support data-driven delivery of high quality scientific solutions to complex technical problems.
• Represent the company externally, interacting with existing and prospective collaborators and Contract Research Organizations (CROs).
• 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, Medicinal Chemistry, Synthetic Chemistry, or a related scientific field, or equivalent industrial experience.
• Solid foundation in computational chemistry with a minimum of 10+ years previous industrial experience within a pharma/biotech/CRO setting.
• Proven experience leading computational chemistry strategy and execution for multiple drug discovery programs and target classes, and managing high-performing scientific teams.
• Prior experience of leading drug discovery programs, from hit finding to lead optimisation and candidate selection.
• Strong expertise in virtual screening, ligand and structure-based drug design using physics-based and ideally AI/ML methods.
• Proven track record of developing models using ML or deep learning methods.
• Expertise in writing and implementing Python scripts for analysis and tool development, and/or utilising pipelining tools to support cheminformatics and design workflows.
• Genuine passion and enthusiasm for applying AI/ML to drug design and how this can transform the field.
• Demonstrated success managing external collaborations (industry/CROs) and working effectively in cross-functional environments.
• 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
• Strong knowledge of drug design principles, including ADMET and DMPK.
• Knowledge of modalities such as PROTACs, molecular glues, PPI inhibitors or ADCs.
• A track record of authorship of relevant scientific manuscripts.

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.
ThoughtfulThoughtful at Iso is about curiosity, creativity and care. It is about good people doing good, rigorous and future-making science every single day.
BraveBrave at Iso is about fearlessness, but it's also about initiative and integrity. The scale of the challenge demands nothing less.
DeterminedDetermined 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.
TogetherTogether 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.
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