Join us.

Product development

Cheminfomatics Data Scientist

The Company

BenevolentAI unites technology with human intelligence to re-engineer drug discovery and deliver life-changing medicines. We have developed the Benevolent Platform®, a drug discovery platform built on powerful data foundations with state of the art machine learning and AI technology. Our technology empowers scientists to decipher the vast and complex code underlying human biology, find new ways to treat disease and personalise medicines to patients. Benevolent has active in-house R&D drug programmes in disease areas such as neurodegeneration, immunology, oncology and inflammation and has research and commercial collaborations with leading pharmaceutical and research organisations. The company is headquartered in London with a research facility in Cambridge (UK) and a further office in New York.

Who we are

We are an eclectic bunch at Benevolent, united by our belief that innovative thinking and purposeful technology can truly change outcomes for the better. Our mission is to re-engineer drug discovery and deliver life-changing medicines for patients in need and we do this by applying AI, machine learning and other advanced technologies to reinvent the ways drugs are discovered and developed. We strive to bring together unique skills and perspectives across biology, chemistry, engineering, AI research, informatics, precision medicine and drug discovery.

The Role

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 thought leaders 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, be given 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.

Primary Responsibilities

  • Building predictive models and applying innovative ideas and best practices in their generation.
  • Contribute to building the Benevolent Platform®, primarily developing in Python
  • Provide Chemoinformatics and compound design support and data analysis for the Drug Discovery programmes undertaken by BenevolentAI.
  • Collaborate and communicate effectively with members of the Chemoinformatics, Bioinformatics, Drug Discovery, Artificial Intelligence, Data Science, Engineering, UX andProduct teams to deliver BenevolentAI corporate strategic goals.

We are looking for someone with

  • PhD in the field of Chemoinformatics, Computational Chemistry, Molecular Modelling or a closely related field.
  • Strong in at least one programming language, preferably Python.
  • Strong programming and technical skills and familiar with open source and proprietary Chemoinformatics libraries e.g. RDKit or other leading industry toolkits.
  • A solid understanding of chemical descriptors and property predictors, including their appropriate application and potential pitfalls.
  • Applied these ideas and implemented methods for real world chemistry related problems.
  • Prior experience of drug discovery project support, such as implementing compound library design, QSAR, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation and analysis, or multi-parameter optimisation.
  • Basic understanding of machine learning and artificial intelligence.
  • Innovator of new ideas and approaches in the Chemoinformatics and Computational Chemistry fields of research, as demonstrated by appropriate papers, presentations, or code contributions to open source projects.
  • Capable of processing and deriving novel insights from large chemical data resources, e.g. ChEMBL, SureChEMBL, and PubChem.
  • Excellent communicator, especially when working with colleagues from other specialities.
Preferred (not required) qualifications/experience
  • Experience with popular machine learning libraries would be advantageous e.g. scikit-learn, PyTorch, TensorFlow.
  • Experience with large-scale chemical information representation, extraction, indexing, analysis and innovation.


Together, we envision a world in which no disease goes untreated. If you are benevolent, curious, want to tackle real world problems and are willing to embrace new ideas, hit that ‘apply’ button and join us.

Important Note

It has come to our attention that unfortunately fraudsters have been falsely offering jobs and set-up fake interviews under the guise of being a Benevolent recruiter. We therefore advise you to be very stringent about who is reaching out to you. Any enquiry from our team will only be made via the email careers@benevolent.ai or an email from this domain @benevolent.ai. Please flag any suspicious contact request to hello@benevolent.ai