Presentation of the project :

The recruited post-doctoral researcher will be involved in two projects funded by ANR, that gathers biologists and organic and medicinal chemists from Universities of Tours, Paris Cité, Paris Saclay, and Orléans. An industrial partner is also involved in the second project. One of the projects is dedicated to the design and the development of CNS brain penetrant compounds against LIMK kinase. The team has a long-standing expertise on this protein kinase which is involved in various diseases. The objectives are to evaluate several published BBB statistical models and perform virtual screening experiments on LIMK. Selected compounds will be synthetized and experimentally evaluated in vitro and in vivo. The second project focuses on the design of original carbohydrates that will recognize selectively specific glycans. Several molecular scaffolds will be designed using a scaffold hopping approach. Stability of the compounds will be evaluated by molecular dynamics simulations. Suggested compounds will be then synthesized and evaluated in vitro by an industrial collaborator.

Presentation of the Service / laboratory :

The ICOA (Institute of Organic and Analytical Chemistry), located in the heart of the campus of the University of Orléans, gathers more than 120 persons, including professors, researchers, PhD students, engineers, technicians, and administrative staff. One of the institute's main activities focuses on the discovery of new bioactive molecules with potential applications as drugs, imaging probes, or as ingredients in cosmetic products. The main objective of our research activities is to discover novel bioactive molecules having potential applications as drugs, imaging/mechanistic probes or as components of cosmetic formulations. The recruited researcher will work within the Structural Bioinformatics and Chemoinformatics (SB&C, https://www.icoa.fr/fr/bioinformatique-structurale-et-che...) team led by Pr. Pascal Bonnet and Dr. Samia Aci-Sèche, focusing on the development and application of new in silico methods to understand biomolecular structures and design new innovative compounds for the fields of therapeutic innovation, cosmetics and analytical chemistry.

Presentation of the missions :

Project 1:
Development and implementation of classical and deep learning models
Chemical library docking
Project 2:
Conformational search
Docking and scaffold hopping
Molecular dynamics simulations

Présentation of the profile :

-PhD in bioinformatics, chemoinformatics, molecular modelling
-Good skills in machine learning, molecular modeling and structural bioinformatics
-Proficiency with programming language (python preferably)
-Knowledge in Linux environment

-Advanced Python skills
-Experience with machine learning methods and virtual screening
-Effective English communication and scientific writing