Postdoctoral researcher in chemoinformatics / Molecular modeling

UNIVERSITE D'ORLEANS; France; On-site; EUR 36,000 - 48,000; Full time

Job summary

The recruited post-doctoral researcher will join the SB&C team at the ICOA within the University of Orléans to advance AMR projects and develop in silico methods for biomolecular design.

Two ANR-funded projects involve biologists and organic/medicinal chemists from Tours, Paris and Orléans, plus an industrial partner. The role focuses on CNS brain-penetrant LIMK inhibitors and carbohydrate recognition using docking, MD simulations and virtual screening.

Qualifications

• PhD in bioinformatics, chemoinformatics or molecular modelling.
• Strong machine learning, molecular modelling and structural bioinformatics skills.
• Proficiency with programming language (Python preferred).
• Knowledge of Linux environment and advanced Python skills.
• Experience with ML methods and virtual screening.
• Excellent English communication and scientific writing.

Responsibilities

• Development and implementation of classical and deep learning models.
• Molecular docking and virtual screening.
• Conformational search and docking with scaffold hopping.
• Molecular dynamics simulations and data analysis.
• Collaborative work with biologists and chemists on ANR projects.

Skills

Machine learning

Molecular modelling

Structural bioinformatics

Python

Linux

Scientific writing

English communication

Education

PhD in bioinformatics/chemoinformatics/molecular modelling

Tools

Python

Linux

Job description

Organisation/Company UNIVERSITE D'ORLEANS Research Field Chemistry Researcher Profile Recognised Researcher (R2) Positions Postdoc Positions Application Deadline 5 Nov 2026 - 00:00 (Europe/Paris) Country France Type of Contract Temporary Job Status Full-time Hours Per Week 37H30 Offer Starting Date 1 Dec 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

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