Yes SIR! On the structure-inactivity relationships in drug discovery

In analogy with structure-activity relationships (SARs), which are at the core of medicinal chemistry, studying structure-inactivity relationships (SIRs) is essential to understanding and predicting biological activity. Current computational methods should predict or distinguish 'activity' and 'inactivity' with the same confidence because both concepts are complementary. However, the lack of inactivity data, in particular in the public domain, limits the development of predictive models and its broad application. In this review, we encourage the scientific community to disclose and analyze highconfidence activity data considering both the labeled 'active' and 'inactive' compounds.

Automated summary

Studying structure-inactivity relationships is crucial for understanding biological activity, but the lack of inactivity data limits the development and application of predictive models. The scientific community should disclose and analyze high-confidence activity data considering both 'active' and 'inactive' compounds.