Senior Principal Computational Chemist

Highly Competitive
  1. Permanent
  2. Informatics
  3. United Kingdom
London, England
Posting date: 21 Nov 2023

I am exclusively partnered with a London based AI Drug discovery biotech who focuses on machine learning algorithms to analyse vast amounts of biomedical data and identify potential treatments for various diseases. They aim to accelerate the drug discovery process by leveraging advanced technologies to uncover new insights and solutions in the field of life sciences.

You will be a key player and have significant leadership within the team. To enhance the small molecule drug discovery initiatives, you'll apply your knowledge in computational chemistry, biomolecular structure analysis, and computational modelling tools. Collaborating closely with cheminformaticians and medicinal chemists, you will oversee the data and modelling pipeline delivery, recognise, and utilise novel technology, and cutting edge CADD methodologies.

Essential skills:

  • A Ph.D. or equivalent in Chemoinformatics, Computational Chemistry, Molecular Modelling or a closely related field.
  • Demonstrable experince in a small molecule drug discovery-related sector of the life sciences.
  • A thorough understanding of small molecule drug development.
  • Vast practical expertise with computer-aided drug design methods, including structure-based drug design.
  • A solid grasp of best practises and practical expertise in creating, implementing, and utilising ligand- and structural-based modelling tools, such as docking, pharmacophore modelling, shape similarity screening, molecular dynamics simulations, water-site analysis, and/or FEP analysis.
  • Expertise with PubChem, SureChEMBL, and ChEMBL.
  • Familiarity with a variety of computational chemistry software programmes, including KNIME, and Schrodinger DD suite….
  • Outstanding leadership and communication abilities, particularly when collaborating with junior colleagues from a variety of technical and scientific backgrounds.


  • Lead the computational chemistry support for several drug development projects, collaborating closely with the project team, medicinal chemists, and cheminformaticians.
  • Drive the team's long-term strategic thinking by collaborating to find and create novel ways to increase our computational chemistry skills.
  • To get new insights into SAR and protein-ligand interactions, collect, evaluate, and present biomolecular structural data. This can be done by using 3D ligand- and structure-based computational and physics-based modelling.
  • Create, assess, and provide structure- and ligand-based models, such as docking and pharmacophore, to improve our small molecule DD projects and facilitate project teams' usage of them.
  • Support junior members of the team in their work.

If you are having difficulty in applying or if you have any questions, please contact Erin Blank at +44 203 398 6640.

Proclinical is a specialist employment agency and recruitment business, providing job opportunities within major pharmaceutical, biopharmaceutical, biotechnology and medical device companies.

Proclinical Staffing is an equal opportunity employer.