Senior Data Scientist

4 weeks ago

London, Greater London, United Kingdom BenevolentAI Group Full time
Job Title: Senior Data Scientist

We are seeking a highly experienced Senior Data Scientist to join our Cheminformatics & Computational Chemistry team at BenevolentAI Group. As a key member of our team, you will play a crucial role in advancing our small molecule drug discovery programmes through the application of cutting-edge cheminformatics and computational chemistry techniques.

Key Responsibilities:
  • Lead the development and implementation of cheminformatics and computational modelling strategies to support multiple drug discovery projects.
  • Collaborate with medicinal and computational chemists to design and implement data and modelling pipelines, and to identify and apply innovative technologies.
  • Apply a wide range of computer-aided drug design techniques, including virtual screening, reaction and fragment enumeration, de novo design, and chemical library design and sampling.
  • Gather, analyse and report on biochemical data from various data sources to derive novel insights into SAR and SPR.
  • Develop and deliver QSAR models to advance our small molecule drug discovery programmes.
  • Design and implement processes and workflows that can be adapted and applied across the drug discovery portfolio.
  • Act as the key domain expert for cheminformatics and the handling of biochemical data, and consult with scientific and engineering teams from across BenevolentAI Group.
  • Collaborate and communicate effectively with members of the Cheminformatics, Computational Chemistry, Bioinformatics, Drug Discovery, Artificial Intelligence, Engineering and Product teams.
  • Line-manage a portion of the team, defining and monitoring their individual goals, in line with company and department objectives, and conduct performance reviews.
Requirements:
  • PhD or equivalent in Cheminformatics, Computational Chemistry, Molecular Modelling or a closely related field, and extensive experience of computer-aided drug discovery in pharma, biotech or academic drug discovery unit.
  • Detailed knowledge of a wide range of cheminformatics approaches and their application to live drug discovery projects, and the ability to objectively design scientifically-merited experiments.
  • Extensive practical experience of computer-aided drug design, such as compound library design, similarity and substructure searching, virtual screening, reaction enumeration, molecular fragmentation, R-group analysis and combinatorics, multi-parameter optimisation.
  • Practical experience in developing, deploying and applying machine learning and QSAR modelling techniques to chemical and biological data, and knowledge of a wide range of chemical featurisers, and a strong understanding of best practices.
  • Extensive experience processing chemical and biological data from a range of data sources, 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 cheminformatics and computational chemistry fields of research, as demonstrated by appropriate papers, presentations, or code contributions to open source projects.
  • Excellent communication and leadership skills, especially when working with junior colleagues from a range of technical and scientific backgrounds.
Desirable Skills:
  • Experience setting up and managing computational infrastructure for cheminformatics and computational chemistry applications.
  • Familiarity with deep learning frameworks (e.g. TensorFlow, PyTorch), and state-of-the-art ML approaches.
  • Familiarity with 3D ligand- and structural-based modelling techniques, such as docking, pharmacophore modelling, shape similarity screening, molecular dynamics simulations, water-site analysis and/or FEP analysis.
  • Familiarity with modern software development paradigms, including containerisation with Docker, GitOps, and cloud computing on AWS with Kubernetes.

BenevolentAI Group is an equal opportunities employer and welcomes applications from all qualified candidates. We are committed to diversity and inclusion and aim to create a workplace that is free from discrimination and harassment. We are an equal opportunities employer and welcome applications from all qualified candidates.

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