EFMC² - Computational Chemistry Initiative

The EFMC² - Computational Chemistry Initiative aims to:

  • Strengthen the EFMC modelling/digital/informatics community in Europe
  • Advocate on digital techniques across Europe
  • Connect Industry & Academic

Integrated in the EFMC's fields of expertise, such as medicinal chemistry and chemical biology, the EFMC² will work towards better defining the scope of computation chemistry, better uniting the various communities, and follow the evolution of this scientific discipline.

Their work will articulate around various topics:

  • Retrosynthesis
    • What can these tools be used for?
    • What are the possible advances to be made?
  • Computational-related Case Studies
    • How can in silico methods aid project teams?
  • Digital in the Lab (AI/Digital-LabInterface)
    • How do digitally enabled project teams work (socially, design meetings)?
    • Digital in the lab
  • Crystal structure prediction
    • Can predictions of crystal structures help with solubility issues?
    • What is available to project teams?
  • Modelling of in vivo/ex vivo assays
    • What is the state of the art?  What is a reliable model?
  • Generative Chemistry in Drug Discovery
    • What is real and what is hype?


  • Franz VON NUSSBAUM, Nuvisan, Germany (Chair) 
  • Xavier BARRIL, Barcelona University, Spain 
  • Andreas BENDER, University Cambridge, United Kingdom
  • Nathan BROWN, Benevolent, United Kingdom
  • Clara CHRIST, Bayer, Germany
  • Zoe COURNIA, Biomedical Research Foundation Academy of Athens, Greece
  • Gerhard HESSLER, Sanofi, Germany
  • Richard LEWIS, Novartis, Switzerland
  • Klaus LIEDL, University of Innsbruck, Austria
  • Sereina RINIKER, ETH Zürich, Switzerland
  • Zara SANDS, Confotherapeutics, Belgium