SpotRM supports the design of new drug structures by detecting potentially bad motifs/structural features that can cause reactive metabolites.
Evaluation is guided by expert comments on the original literature, which is accessible via links.
Whenever possible, guidance to avoid or replace a risky substructure is given.
The basic principles and the design and selection of the structural alerts have been reviewed in a perspective paper: A. Claesson & A. Minidis, Systematic Approach to Organizing Structural Alerts for Reactive Metabolite Formation from Potential Drugs, Chem. Res. Toxicol. 2018
Our expert knowledge in the field is further justified in this paper: A. Claesson & K. Parkes, Non-innocuous Consequences of Metabolic Oxidation of Alkyls on Arenes, J Med Chem, 2022, 65, 17