Development of a scoring function for evaluating drug docking poses
Nancy, France
Dr Christian Jelsch, CNRS
Deadline for application
31st August 2023
We are seeking a highly motivated and skilled individual with a PhD in molecular modelling, bioinformatics, chemo-informatics, biophysics, to join our team as a researcher. The successful candidate will work on the development of a physics-based interaction potential to re-score docking poses and analyse ligand/protein interactions. This scoring function is based on explicit representation of both receptor and ligand electron densities for electrostatic and induction components. The researcher will work on the development of specific terms in the scoring function, including the dispersion, non-polar solvation and entropic terms.
In a subsequent stage, the research project consists in the training of the developed scoring function using a benchmark dataset of protein/ligand complexes associated to experimental binding constants. Machine learning approaches will be applied in collaboration with a Parisian laboratory. The trained function will eventually be applied to molecular docking results including correct and decoy poses in order to quantify and compare its performance with other approaches proposed in popular docking computer programs. In addition, the candidate will be involved in the software development of functionalities related to the scoring function in the MoProSuite software developed by the team, using the C++ programming language.

Profile requirements
To be successful in this role, the candidate at postdoctoral level will have experience in molecular modelling and structural bioinformatics, especially in molecular docking and virtual screening.
Proficiency in at least one programming language, preferably C++, is required.
Additionally, proficiency in English language is necessary.

- Conduct scholarly research, develop new methods and protocols, maintain analysis codes with all required annotations and documentation.
- Contribute to publication writing and scientific progress reports, and present research findings at seminars/conferences.
- Supervise junior lab members during their internship.

We offer a dynamic and collaborative research environment, competitive compensation, and opportunities for further professional development. If you are interested in this opportunity, please submit your CV, cover letter.