SMARTaox

What is SMARTaox

SMARTaox is a method for prediction of which sites in a molecule that are most liable to be metabolized by Aldehyde Oxidase (AO).

Background for SMARTaox

Montefiori et al. showed that ESP charges to some extent correlate with the activation energies for AO-mediated metabolism and can be used for prediction of AO metabolism [1]. SMARTaox uses SMARTS patterns with precomputed ESP charges for the prediction.

Current version of SMARTaox

The current version of SMARTaox has been implemented in Python 3 and uses RDKit to handle the molecules, e.g. for the SMARTS macthing. It uses the same scoring function as SMARTCyp, except that the ESP charges are multiplied by 100 to get a value of the same order of magnitude as the typical activation energies.

SMARTaox references

1. Marco Montefiori, Flemming Steen Jørgensen and Lars Olsen, Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism ACS Omega, 2017, 2, 4237-4244