Using cheminformatics to predict cross reactivity of “designer drugs” to their currently available immunoassays

  • Matthew D Krasowski, Sean Ekins
  • Journal of Cheminformatics, May 2014, Springer Science + Business Media
  • DOI: 10.1186/1758-2946-6-22

Bath salts and molecular similarity

What is it about?

We use 2D molecular similarity to identify bath salts that cross react with immunoassays - we compare with the molecule that is the subject of the assay.

Why is it important?

Existing immunoassays for some bath salts cross react with some but not all known bath salts that are the subject of the paper. The paper suggests that 2D similarity could be useful to suggest compounds interfering with the assay.

Read Publication

http://dx.doi.org/10.1186/1758-2946-6-22

The following have contributed to this page: Dr Sean Ekins