Director of Cheminformatics and Computational Chemistry

3 weeks ago

London, Greater London, United Kingdom BenevolentAI Full time
Job Title: Director of Cheminformatics and Computational Chemistry

We are seeking a highly experienced and skilled Director of Cheminformatics and Computational Chemistry to lead our team in advancing our small molecule drug discovery programmes.

The successful candidate will have a strong background in cheminformatics and computational chemistry, with extensive experience in applying these techniques to small molecule drug discovery in pharma, biotech, or academic drug discovery units.

The Director will be responsible for leading a multidisciplinary team of cheminformaticians, computational chemists, and a cheminformatics software developer, driving the team's computer-aided drug design strategy, and working closely with project leads to scope out work and ensure delivery.

The ideal candidate will have a strong understanding of machine learning and QSAR modelling techniques applied to chemical and biological data, knowledge of a wide range of chemical featurisers, and a strong understanding of best practices.

Key Responsibilities:

  • Lead a highly effective multidisciplinary team of cheminformaticians, computational chemists, and a cheminformatics software developer
  • Drive the team's computer-aided drug design strategy, and work with lead medicinal chemists to devise computationally enabled chemistry strategies for specific small molecule drug discovery projects
  • Coordinate the team's work across multiple drug discovery projects from early hit ID through to candidate selection, working closely with project leads to scope out work and ensure delivery
  • Provide computational and modelling support to drug discovery projects, both directly and as a consultant, applying a wide range of computer-aided drug design techniques to identify and develop small molecules
  • Oversee the continued development of our technical capabilities and work with engineering teams to ensure the team's infrastructure needs are met
  • Act as the primary domain expert for cheminformatics and/or computational chemistry and the handling of biochemical data, and consult with scientific and engineering teams across BenevolentAI
  • Collaborate and communicate effectively with members of the medicinal chemistry, biology, bioinformatics, artificial intelligence, engineering, and product teams
  • Champion the team's computer-aided drug discovery capabilities and present them at meetings, conferences, and to potential collaborators and investors
  • Define and monitor team and individual goals, in line with company and department objectives, and conduct performance reviews for direct reports and oversee those conducted by line-managers within the team
  • Nurture talent at BenevolentAI by sharing experience and offering a mentoring role

Requirements:

  • PhD or equivalent in cheminformatics, computational chemistry, molecular modelling, or a closely related field
  • 10+ years of experience applying cheminformatics and/or computational chemistry techniques to small molecule drug discovery in pharma, biotech, or academic drug discovery units
  • Extensive practical experience of computer-aided drug design, such as compound library design, similarity and substructure searching, docking, virtual screening, reaction enumeration, molecular fragmentation, structure-based drug design, pharmacophore modelling, molecular dynamics simulations, R-group analysis, and combinatorics
  • Strong experience leading and line-managing a diverse team of scientific and technical experts to ensure delivery of goals, including mentoring junior team members and experience with conflict resolution
  • Strong and demonstrable knowledge of machine learning and QSAR modelling techniques applied to chemical and biological data, 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, ChEMBL, SureChEMBL, and PubChem
  • Experience with a range of cheminformatics and computational chemistry software, such as Schrodinger DD suite, MOE, KNIME, Pipeline Pilot, ChemAxon tools, etc.
  • Strong and demonstrable programming and technical skills, and an understanding of software development best practices (unit testing, continuous integration, etc.)
  • Excellent communication and presentation skills, especially when working with colleagues from other specialities, and extensive experience with public speaking
  • 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

Additional Desired Skills:

  • Experience setting up and managing computational infrastructure for cheminformatics and computational chemistry applications
  • Familiarity with deep learning frameworks (TensorFlow, PyTorch), and state-of-the-art ML approaches
  • Familiarity with open source and proprietary chemoinformatics and computational chemistry toolkits, RDKit, or other leading industry toolkits
  • Familiarity with modern software development paradigms, including containerisation with Docker, GitOps, and cloud computing on AWS with Kubernetes

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