Skip to main content

Advertisement

Figure 7 | Journal of Cheminformatics

Figure 7

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

Figure 7

Prediction of synthetic cannabinoid immunoassay cross-reactivity using 2D-similarity analysis. Similarity analyses for synthetic cannabinoid immuonassays- (A) 2D similarity of compounds that are cross-reactive (divided into sub-categories of 25% or greater and 1-24%), non-cross-reactive, or untested for the Immunalysis MKT-1030 synthetic cannabinoid assay. The N-pentanoic acid metabolite of JWH-018 is used as the target for similarity analysis. (B) ROC curve analysis for the ability of 2D similarity to predict the cross-reactivity of compounds for the MKT-1030 assay. The AUC is 0.840. Maximum efficiency of 86.7% is achieved at a cutoff of 0.673 (sensitivity = 83.3% and specificity = 100% at that cutoff). (C) 2D similarity of compounds that are cross-reactive (divided into sub-categories of 25% or greater and 1-24%), non-cross-reactive, or untested for the Immunalysis MKT-1032 synthetic cannabinoid assay. The N-pentanoic acid metabolite of JWH-018 is used as the target for similarity analysis. (D) 2D similarity of compounds that are cross-reactive (divided into sub-categories of 50% or greater and 1-49%), non-cross-reactive, or untested for the Neogen Synthetic Cannabinoids assay. The N-pentanoic acid metabolite of JWH-018 is used as the target for similarity analysis. (E) 2D similarity of compounds that are cross-reactive (divided into sub-categories of 25% or greater and 1-24%) or untested for the Randox Synthetic Cannabinoids assay. The N-pentanoic acid metabolite of JWH-018 is used as the target for similarity analysis.

Back to article page