Université d'Orléans - Pôle de chimie
rue de Chartres - BP 6759
45067 Orléans Cedex 2
A post-doctoral position is open in the Structural Bioinformatic & Chemoinformatic team (SB&C) at the ICOA lab in Orléans.
In the early stage of the drug discovery process, the selection of ligand is mainly based on experimental values that reflect the compound affinity (IC50, Kd, …). Recently, it appeared that considering other criteria, and particularly binding kinetics parameters may be of great interest to limit the high failure rate of compounds during clinical trials.
In the search of relevant in silico tools for drug design, a research axis of the SB&C team is dedicated to the development of new methodologies to predict the binding kinetics of ligands.
Two protocols, based on biased molecular dynamics simulations, have been yet developed to carry out the unbinding process of protein kinase inhibitors and to predict the associated residence time from these simulated pathways. We aim to pursues these developments, notably to work out the prediction of the ligand entry pathway and the corresponding parameters.
• PhD in bioinformatics or chemoinformatics
• Good skills in molecular modeling and structural bioinformatics
• Deep knowledge in molecular dynamics simulations (unbiased, biased, …)
• Proficiency with at least one programming language (Python preferably)
• Computational background to easily adapt to a Linux environment