About Iktos

Iktos is a Paris-based, leading start-up in AI for drug design. Iktos’s AI technology, based on deep generative models, helps to bring speed and efficiency to the drug discovery process, by automatically designing virtual novel molecules that have desired activities for treating a given disease. This tackles one of the key challenges in drug design: rapid identification of molecules which simultaneously satisfy multiple bioactivity and drug-like criteria for drug discovery and development.

We believe in the synergy between AI, computational chemistry and medicinal chemistry expertise: in our organization, computational chemistry scientists play a key role in the design and evaluation of compounds, using a range of methods, collaborating with our data scientists and medicinal chemists to achieve optimal and innovative chemical designs, and using MakyaTM, our proprietary intuitive and user-friendly software for AI-driven de novo design and Multi-Parametric Optimization (MPO).


Iktos is looking for a highly motivated research scientist with experience in cheminformatics, to reinforce our Paris ComChem team.

As a cheminformatician, you will participate in the development and improvement of our generative and retrosynthesis AI technologies. You will participate in multiple research projects in collaboration with data scientists and medicinal chemists.

Key Responsibilities

  • Contribute to the improvement of all our pipelines of drug design

  • Improve our existing protocols for chemical rules extraction for retrosynthesis
  • Develop new molecular representations for QSAR and QSPR, including 3D representations
  • Improve our assessment of the quality and drug likeness of generated molecules
  • Develop new processes for pharmacophore analysis and molecular fragmentation
  • Curate public and proprietary databases of molecules for ADMET targets
  • Participating in research projects and report results in journal articles, conference papers, and technical manuals

Do you have the experience?

  • PhD in cheminformatics, chemistry or related subjects

  • Strong knowledge of cheminformatics and computational chemistry tools

  • Advanced coding skills in Python, expert user of rdkit

  • Basic understanding of machine learning methods

  • Knowledge of Linux environment

  • Good written and verbal (English) communication skills to effectively interact with project leaders/chemists at Pharma and Biotech

  • Demonstrated problem solving abilities working in collaboration with multidisciplinary teams

  • Ability to handle multiple priorities simultaneously

Ideal Candidate

  • Team player, good listener, communicative, with an open-minded attitude to drug discovery technologies and enthusiasm to challenge the status-quo
  • Full of new ideas, working diligently and rigorously, able to set up protocols and find relevant data, preferring to test the simple ideas before the more complex ones
  • High degree of organization, ability to adapt and ramp-up on complex projects and handle multiple priorities simultaneously, anticipating needs and producing relevant analysis of the results obtained
  • Good presentation and communication skills at speaking and written English

    Benefits of working at Iktos

    • You work in a fast-paced start-up environment to speed up and revolutionize the pharmaceutical industry through AI-driven drug discovery

    • You will have the opportunity to acquire valuable AI skills, work on broad clients and internal projects, and learn from top-level technical and scientific leaders

    • You get the opportunity to join an inclusive, collaborative and intellectually stimulating team while working in a very nice Paris area

    • We are willing to provide you with fair competitive compensation as we continue to grow and thrive

    • Our Iktos 40+-membered staff well-being is important to us, so we pay attention to provide excellent working conditions, private healthcare, lunch compensation and flexible remote work


      • Start date: asap
      • Please send your application (CV + cover letter) by clicking on the button below