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Senior Cheminformatics Data Scientist at BenevolentAI

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  • London
  • fulltime

With over 35 nationalities and a range of backgrounds represented in our Benevolent team, we aim to build an inclusive environment where our people can bring their authentic selves to work, be respected for who they are and the exceptional work they do. We welcome and actively encourage applications from all sections of society and are committed to offering equal employment opportunities regardless of sex, race, religion or belief, ethnic or national origin, marital, domestic or civil partnership status, sexual orientation, gender identity, parental status, disability, age, citizenship, or any other basis. We see our diversity as an asset as we tackle challenging problems that bridge the gap between drug discovery and technology.


The Role

We are looking for an experienced Senior Cheminformatics Data Scientist, with a keen interest in small molecule drug design, to join our Cheminformatics team.

The Cheminformatics team is a high performing cross-functional team that seeks to apply their knowledge to a diverse range of programmes from Target Identification through Hit ID, Hit Expansion and Lead Optimisation. Our role is to aid the advancement of our small molecule Drug Discovery programmes by devising computational solutions to project-specific challenges and applying new and existing technologies to support the needs of our wider portfolio.

As a Senior Cheminformatics Data Scientist within the team, you will contribute to this challenge by applying your cheminformatics, data analysis and computational modelling skills to advance our small molecule drug discovery programmes. You will work closely with medicinal and computational chemists to develop data and modelling pipelines, identify and apply innovative technologies, and employ state of the art computer-aided drug design techniques.


Primary Responsibilities:
  • Lead the cheminformatics and computational modelling support for several drug discovery projects, working closely with medicinal and computational chemists, and the rest of the project team.
  • Apply a wide range of computer-aided drug design techniques to identify and develop small molecules, including virtual screening, reaction and fragment enumeration, de novo design, and chemical library design and sampling.
  • Build, evaluate and deliver QSAR models to advance our small molecule Drug Discovery programmes, and to support their use by project teams.
  • Develop processes, customisable workflows and computational techniques that can be adapted and applied across the drug discovery portfolio.
  • Collaborate and communicate effectively with members of the Chemoinformatics, Computational Chemistry, Bioinformatics, Drug Discovery, Artificial Intelligence, Engineering and Product teams.
  • Contribute to the development of our technical cheminformatics capabilities and help define the long-term strategic thinking of the Chemoinformatics team.
  • Nurture talent at BenevolentAI by sharing experience and offering a mentoring role, where appropriate.

We are looking for somebody with:
  • PhD or equivalent in Chemoinformatics, Computational Chemistry, Molecular Modelling or a closely related field.
  • Strong and demonstrable knowledge of chemoinformatics approaches and their application to live drug discovery projects, and the ability to objectively design scientifically-merited experiments.
  • Practical experience of computer-aided drug design, such as compound library design, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation and analysis, multi-parameter optimisation.
  • Practical experience in developing, deploying and applying QSAR models for small molecule drug discovery.
  • Practical experience processing and deriving novel insights from large chemical data resources, e.g. ChEMBL, SureChEMBL, and PubChem.
  • Strong and demonstrable programming and technical skills, and familiar with open source and proprietary Chemoinformatics libraries e.g. RDKit or other leading industry toolkits.
  • 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.
  • Excellent communication skills, especially when working with colleagues from other specialities.


Nice to haves:

  • Familiarity with commercial Cheminformatics and computational chemistry tools, such as those from Schrodinger, ChemAxon, and KNIME.
  • Familiarity with deep learning frameworks (e.g. TensorFlow, PyTorch), and state-of-the art ML approaches.
  • Familiarity with modern software development paradigms, including containerisation with Docker, GitOps, and cloud computing on AWS with Kubernetes.


About us

BenevolentAI (AMS: BAI) is a leading, clinical-stage AI-enabled drug discovery and development company listed on the Euronext Amsterdam stock exchange. Through the combined capabilities of its AI platform, scientific expertise, and wet-lab facilities, BenevolentAI is well-positioned to deliver novel drug candidates with a higher probability of clinical success than those developed using traditional methods. The Benevolent Platform™ powers a growing in-house pipeline of 13 named drug programmes and over 10 exploratory programmes, and it maintains successful collaborations with AstraZeneca, as well as leading research and charitable institutions. BenevolentAI is headquartered in London, with a research facility in Cambridge (UK) and a further office in New York.

We share a passion for being part of a mission that matters, and we are always looking for curious and collaborative people who share our values and want to be part of our journey. If that sounds like a fit for you, hit the ‘apply’ button and join us.


Want to do a little more research before you apply?

Head over to our Glassdoor page to learn about our benefits, culture and to find out what our team thinks about life at Benevolent. You can also find out more about us on LinkedIn and Twitter.

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