About the databases
The SMARTCyp and SMARTAOX methods have been benchmarked against experimental SOM data [1,2]. This data is annotated in sdf files.
In this webpage, a fragment search can be performed to identify whether a given SOM is found in a given fragment.
Experimental SOM references
- P. Rydberg et al., The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450 Mol. Pharmaceutics 2013, 10, 1216-1223
- M. Montefiori, F. S. Jorgensen, L. Olsen Aldehyde Oxidase: Reaction Mechanism and Prediction of Site of Metabolism ACS Omega, 2017, 2, 4237–4244