CNS Drug discovery has been challenging due to the lack of clarity on CNS diseases' basic biological and pathological mechanisms. Despite the difficulty, some CNS drugs have been developed based on phenotypic effects. Herein, we propose NO-Classifier as a phenotype-structure relationship model, which predicts an anti-neuroinflammatory potency based on 3D molecular structures of the phenotype-active or inactive compounds without specifying targets. In other words, NO-Classifer is a predictive model of the nitric oxide (NO) inhibitory potency of R&D drugs.

Molecular Feature: location information of molecular conformation Label: IC50 of nitric oxide (NO) production assay in LPS-induced microglia activation