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Iktos is looking for an intern with skills in structural bioinformatics/computational chemistry to join our structure-based drug design team at Iktos.


Peptides represent a promising class of therapeutic molecules. They are of great interest for undruggable targets like protein-protein interactions (PPI) as they can occupy a larger surface of interaction compared to classical small molecules and reach higher specificities. Despite these remarkable properties, most peptides do not present great drug-like properties. Among the main obstacles, their high flexibility decreases their stability and the important number of hydrogen bond donors (because of peptide bonds) tends to make them membrane-impermeable.

The aim of the internship is to address these obstacles with 3D conformational study of peptides. To compute relevant 3D descriptors, a large sampling of the peptide conformational landscape is needed. The intern will have to work on advanced sampling methods (either simulations or modeling) and the creation of an automated pipeline.

The internship will take place in our office in Paris, and will be paid. It will take place within the Computational Chemistry team composed by 7 permanent bioinformaticians and computational chemists. The intern will be in a multidisciplinary environment and will interact with other teams (datascience, engineering).

About Iktos

Iktos is a start-up company specializing in AI for chemistry and new drug design. Iktos is developing a proprietary, disruptive artificial intelligence technology for de novo drug design and for data-driven retrosynthesis. The world’s largest pharmaceutical companies (Servier, Merck Group, Janssen, etc.) are using Iktos technology, services and software to accelerate their research for new molecules. Iktos is growing fast! In just 4 years, the team has grown from 5 to 50 engineers and researchers, and Iktos is among the 20 “most-promising companies using artificial intelligence to improve drug discovery” according to ACS.

 Iktos is based in Paris, in a large Haussmannian flat right next to the Parc Monceau, where computational and medicinal chemists, data scientists, AI engineers and software developers work together to build unique and innovative applications that are transforming the face of drug design.

The Role

  • Study recent literature in the field of peptide conformational sampling
  • Assimilate and improve existing pipeline for peptide structure preparation
  • Run advanced methods of molecular dynamics simulations on peptides (like accelerated MD)
  • Compute relevant 3D descriptors
  • Apply predictive models on 3D descriptors and compare results from a baseline


  • Applicants must be enrolled in a Master’s degree program in Computational Chemistry, Bioinformatics or related discipline
  • Additionally, the applicants should display an excellent academic record
  • Prior laboratory experience in the academic setting or biotechnology/pharmaceutical industries is desired but not required
  • Good programming skills in python
  • Experience with molecular dynamics engines
  • Interest in machine learning and chemistry. Experience in machine learning is a plus
  • The use of collaborative development tools (git) is desired but not mandatory

To apply for this position, please send your application (CV, cover letter and availability dates) below: