Job Position ESR3 – Ref. PhD 2017-51

Research Training Project ESR3:

The research project to be developed by ESR3 will be mainly focused on the integration of computational modelling and structure-based drug design with a flow synthesis-bioassay system.  As such, ESR3 will have a strong interest in the application of computational techniques within a drug discovery environment, along with the desire to undertake a significant amount of practical laboratory based synthetic organic chemistry.  Together these activities aim to identify new inhibitor chemotypes and lead molecules active against HBV.

Main tasks 

  • Application of state of the art computer-aided drug design approaches in the discovery and optimization of novel inhibitors of HBV
  • Generation, validation and use of predictive models of pharmaceutically relevant properties of small molecule drug candidates
  • Generation of novel databases and workflows useful in the automation of multi-parameter drug design
  • To identify, develop and apply a broad range of techniques to pursue the research objectives
  • Flow synthesis and testing of designed small molecules

 Skills and Experience


  • Master degree in chemistry, pharmaceutical chemistry, medicinal chemistry or a related area, with a strong background in practical synthetic chemistry
  • Strong interest in working at the interface of computational and organic/medicinal chemistry
  • Good practical laboratory skills
  • Strong oral and written communication skills
  • Team oriented, problem solving and creative thinking
  • Fluent English skills


  • Knowledge of computational chemistry techniques and software (especially Gromacs, VMD, NAMD, and KNIME)
  • Experience in structure based drug design
  • Additional qualifications/experience (e.g. at MSc/MPhil level, or industrial experience) in a cognate area
  • Knowledge of molecular properties, assays and metrics used in the optimization of small molecule drug candidates
  • Significant practical experience in a medicinal chemistry environment (for example, through the completion of an industrial placement year as part of undergraduate study, or through post education employment)
  • General willingness to learn basic German language

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