Computational Modeling and Design of New Inhibitors of Carbapenemases: A Discussion from the EPIC Alliance Network

Int J Mol Sci. 2022 Aug 28;23(17):9746. doi: 10.3390/ijms23179746.


The EPIC consortium brings together experts from a wide range of fields that include clinical, molecular and basic microbiology, infectious diseases, computational biology and chemistry, drug discovery and design, bioinformatics, biochemistry, biophysics, pharmacology, toxicology, veterinary sciences, environmental sciences, and epidemiology. The main question to be answered by the EPIC alliance is the following: "What is the best approach for data mining on carbapenemase inhibitors and how to translate this data into experiments?" From this forum, we propose that the scientific community think up new strategies to be followed for the discovery of new carbapenemase inhibitors, so that this process is efficient and capable of providing results in the shortest possible time and within acceptable time and economic costs.

Keywords: approach rationalization; inhibitors of carbapenemases; virtual screening.

MeSH terms

  • Bacterial Proteins
  • Computational Biology* / methods
  • Computer Simulation
  • beta-Lactamases*


  • Bacterial Proteins
  • beta-Lactamases
  • carbapenemase

Grants and funding

This study has been funded by Instituto de Salud Carlos III through the project AC20/00012 (co-funded by European Regional Development Fund, ERDF, “A way to make Europe”). This project has been supported under the framework of the JPIAMR—Joint Programming Initiative on Antimicrobial Resistance.