Database for drug metabolism and comparisons, NICEdrug.ch, aids discovery and design

NICEdrug.ch is a resource allowing systematic and large-scale computational analysis of drug biochemistry (metabolic precursors or prodrugs and metabolic fate or degradation), enzymatic targets, and toxicity in the context of cellular metabolism, i.e. currently including: human, Plasmodium (malaria parasite), and E. coli metabolism.

NICEdrug.ch suggests a new metric for comparison of pairs of molecules that is based on a reactive site-centric fingerprint, the NICEdrug score.

NICEdrug.ch generates three types of drug reports:

  1. Reactivity report: identifies reactive sites and target enzymes of known (NICEdrug.ch molecule) or new small molecules in a cell.
  2. Repurposing report: identifies drugs for repurposing to target an enzyme in a cell.
  3. Druggability report: identifies inhibitors (drugs or prodrugs) for an input enzyme and cell.

Link to preprint : https://doi.org/10.1101/2020.05.28.120782

More features of this resource will be made available soon ...