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:
Link to preprint : https://doi.org/10.1101/2020.05.28.120782
More features of this resource will be made available soon ...