Researcher in Computational Chemistry

ABC transporters are large membrane-bound proteins that critically impact drug distribution and pharmacokinetics in the body. Almost each of the 48 transporters is associated with both highly prevalent and orphan human diseases, however, at least 33 ABC transporters can be considered as ‘under-studied’ and cannot be addressed by small-molecule modulators. 

The PANABC project (  seeks to provide pharmacological and medical research with selective and potent modulators (i) to study the physiological and pathological role of these under-studied ABC transporters, but also (ii) as template-molecules for new diagnostics and therapeutics of under-studied ABC transporters-associated diseases. 

A cutting-edge field in the discovery and optimization of new ABC transporter-addressing agents is the intended design and development of ‘polypharmacologicals’ which address a proposed ‘multitarget-binding site’ amongst all/most ABC transporters.

Your start in our team

Join our team and support us as soon as possible, starting with a two-year contract.

The successful candidate will apply fragment-based drug discovery methodologies, in particular, Computer-aided Pattern Analysis (C@PA) approaches, including subsequent virtual screening of (ultra-large) compound libraries and chemical space. Deep knowledge in Similarity Search, Pharmacophore Modelling, and Clustering as well as common fingerprints (path-like, circular, etc) and other comparative ligand discovery and preparation tools is assumed. The generation of novel (multitarget) fingerprints, also applying standard programming techniques, is emphasized. In addition, structure-based approaches (e.g., sequence alignment, homology modeling, molecular docking, molecular dynamics simulations, etc) will be applied to decipher the proposed multitarget binding site.

  • A PhD in cheminformatics, computational chemistry, chemistry, life science informatics, or a related field.
  • Knowledge and documented experience in computational medicinal chemistry
  • Experience in ligand- and structure-based drug design approaches including pharmacophore modeling, molecular docking, and molecular dynamics
  • Familiarity with computational chemistry packages (g., Schrödinger, MOE, ChemDraw, etc).
  • Familiarity with public and benchmark databases (g., PubMed, PubChem, DrugBank, ChEMBL, DUD, MUV, PDB, UniProt, etc)
  • Experience in any of the following areas are of benefit:
    cheminformatics, AI/ML approaches, and Python programming.
  • Proficient in oral and written English to be able to interact and communicate efficiently with collaborators.
  • Payment regarding pay group E13 TV-L, if all requirements are fulfilled
  • Full time job (38.5 hours a week), half time working can be negotiated
  • PhD position
  • Work in an openminded and supportive team
  • Free cookies and coffee at the workplace


Prof. Dr. Hauke Busch would be happy to have a chat with you regarding the position.

In case you have questions regarding your application, please contact Dr. Sven Stefan (Tel.: 0451 3101-8450).

We would love to receive your application. Starting date can be immediately.