Research Leader Senior Scientist (Computational Drug Design), Cambridge, MA

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 were building today. It starts with the culture at this company. It starts with you.

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 were 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 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.

Were 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 this case you will be responsible for line managing and mentoring a talented and high-performing team encouraging their scientific growth and career development. Youll 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.

• 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.

• 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.

• 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).

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.

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.

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 youre in). If you have additional needs that would prevent you from following this hybrid approach wed be happy to talk through these if youre selected for an initial screening call.

Please note that when you submit an application your data will be processed in line with our .

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