Computational chemist

Our client is looking for a computational chemist with experience in various techniques including virtual screening, molecular dynamics, and applying machine learning (ML) models to analyse and interpret a broad spectrum of project data. This is for a clinical-stage biopharmaceutical company developing a novel class of medicines, for diseases that are underserved by existing therapeutics.

You will join a highly collaborative environment and work with multiple teams, both UK and US based, within their drug discovery pipeline. You will be highly-motivated, self-starting, and ambitious.

Key responsibilities

• You will be involved in multiple projects drawn from a range of therapeutic areas and at different stages from initial hit identification to lead optimisation

• Responsible for providing computational chemistry expertise to cross-functional teams to support drug discovery projects.

• Contribute to the ongoing development of computational chemistry technologies for drug discovery within the company  

• Developing and implementing tools and workflows to extract, integrate, analyse and visualise chemical, biophysical and ADMET data to support our various project decision making processes

• Support and train members of the discovery teams in the use of analysis and visualisation tools and other aspects of computational chemistry

​Qualifications

Essential:

• Industry experience, or post doctorial experience in computational chemistry

• Practical knowledge of conducting and analysis of molecular dynamics (MD) simulations using standard software such as OpenMM, AMBER and/or GROMACS, etc

• Experience in QSAR virtual screening, ideally with peptides

• Experience in writing analysis scripts and pipelines in common scripting languages, such as python, in Jupyter notebooks or as standalone scripts.

• Experience in amino acid and peptide modelling

• Practical knowledge of Free Energy Perturbation (FEP) calculations

• Use of HPC

Desirable:

• Knowledge of cheminformatics methods and databases

• Practical knowledge of quantum mechanical calculations (QM)

• Skills in machine learning, deep learning, statistical modelling, and advanced data analytics

• Experience in drug discovery organisation(s)