Novel Antibiotics from a ‘White Box’ 2D Structural Fingerprint Decision Tree


The paper is concerned with repurposing drugs based on chemical similarity to existing drugs, with an application to antibiotics. A simple ‘white box’ 2D chemical fingerprint-based decision tree approach is shown to largely recapitulate a neural network study in the literature. In particular, the repurposing of halicin is shown to be based on an explicit fingerprint pattern, unlike the neural network ‘black box’ methodology.


Supplementary material

Antibiotics from a white box