Cheminformatics Data Scientist

What's the role and how do you fit in?

BenevolentAI harnesses artificial intelligence to accelerate scientific discovery by making sense of highly fragmented information to develop new medicines for hard to treat diseases, using AI as a force for good.

Based on a year of strong growth, further validation of the core AI technologies and recent acquisition of laboratory space, we are recruiting a Cheminformatics Data Scientist (Machine Learning) into the Cheminformatics Team to support our Cheminformatics research and development of new methods and tools. We are keen to hear from Cheminformatics Data Scientists, with a proven track record of processing and analysing chemical datasets and endpoint data, particularly developing and applying techniques from Machine Learning.

Challenging and meaningful, this role will give you a chance to bring your own experience, ideas, and creativity to push forward exciting projects quickly with the chance to try genuinely new ways to find medicines.

What will I be accountable for?

  • Contribute towards defining BenevolentAI Drug Discovery Cheminformatics corporate strategy.

  • Work in the Cheminformatics Team in the BioMedical Informatics Department to define research objectives and set goals for the team.

  • Disseminate the latest Cheminformatics and Computational Chemistry research trends and developments across the company and identify novel research and application opportunities.

  • Provide Cheminformatics and compound design support and analysis for the Drug Discovery programmes undertaken by BenevolentAI.

  • Collaborate with members of the Drug Discovery, Artificial Intelligence, Data Science, Engineering, UX and Product teams to deliver BenevolentAI corporate strategic goals.

About the Team

You will have the opportunity to contribute to this high performing cross-functional team who seek to apply their knowledge in the high impact field of improving our capability in drug discovery.

We’ve assembled an exceptionally diverse, talented and spirited team who sincerely enjoy coming to work every single day to bring their ideas and real passion for new technology and medicine discovery. You will work alongside recognised leaders with vision at the cross section of Machine Learning and Chemistry data, with plenty of interaction with drug discovery researchers.

You'll become a pioneer within a novel multidisciplinary field combining AI and drug discovery, and have the autonomy and freedom to define your own role using state of the art technologies within a supportive and meritocratic flat structure with plethora of opportunities to build and develop your skills both internally and externally within a company that cares.

What skills, experience, and qualifications do you need?

  • You will have a PhD in the field of Cheminformatics, Computational Chemistry, Molecular Modelling or closely related field. Ideally, you've already applied these ideas and implemented methods in a commercial or Post Doc project, applying those algorithms to the real world chemistry related problems. A MSc with appropriate experience may be acceptable.

  • Ideally, solid experience developing and applying Machine Learning methods to challenges in Chemistry.

  • Experience of contributing actively on drug discovery projects with proven beneficial outcomes

  • Be passionate about large-scale chemical information representation, extraction, indexing, analysis and innovation.

  • Excellent communicator, both verbal and written, with ability to influence at all levels and in across departments.

  • Strong programming and technical skills. The individual should be an experienced programmer (preference for Python) and familiar with open source and proprietary Cheminformatics libraries e.g. RDKit, Cactvs, Schrödinger products and other leading industry toolkits.

  • Experience of building predictive models and best practices in their generation.

  • Significant experience of working with machine learning packages and APIs, such as: TensorFlow, scikit-learn, H2O, PyTorch.

  • Familiar with agile development best-practices and an advocate of high-quality engineering and best-practice in production software as well as rapid prototypes.

  • Innovator of new ideas and approaches in the Cheminformatics and Computational Chemistry fields of research, as proven by appropriate papers and presentations.

  • Capable of processing and deriving novel insights from large chemical data resources, e.g. ChEMBL, SureChEMBL, and PubChem.

  • A deep understanding of chemical descriptors and property predictors, including their appropriate application and potential pitfalls.

  • Prior proven experience of implementing some of the following Cheminformatics and Computational Chemistry techniques is desirable: library design, QSAR, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation and analysis, and multi-parameter optimisation.

  • A strong external network of contacts across industry and academia to engage in ideas and knowledge share.

About BenevolentAI

BenevolentAI, founded in 2013, is an advanced technology company focused on accelerating the journey from data to medicines. It is the world’s only technology company with end-to-end capability from early discovery to late stage clinical development. The company is HQ’d in London with a research facility in Cambridge (UK) and further offices in New York and Belgium

The ‘Benevolent Platform’ is a unique machine intelligence technology system built to mine new knowledge from vast quantities of biomedical data, propose treatments and design drugs to enable its world leading scientists to bring new treatments to patients faster.

We are working on applying tech to real problems, and see real outcomes and the fruits of our labour by working on a meaningful mission. We do our job ‘Because it matters’ and live by the philosophy that unconventional thinking together with purposeful technology can have an impact on humanity.

The working environment is agile and we work in cross functional teams. We encourage a culture of learning, developing and challenging the status quo to foster dynamic, entrepreneurial behaviours, innovation and a ‘fail fast’ mentality.

Alongside all of this we can offer excellent benefits (learn more at, a global reach and the ability to work with the best talent in the industry.

Please note that by applying for a job you agree that we will collect and process your personal data submitted in your job application in accordance with our Privacy Policy.