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However, the portability of our target prediction approach is as important as the quality of the results for the WADA prohibited compounds.
We created a matrix in which the columns were the explicitly prohibited compounds in that class, the rows were the relevant families retrieved from ChEMBL, and the values were the relevant values of the Parzen-Rosenblatt function f xi,ω).
For the P2 class, there are 20 explicitly prohibited compounds clustered by bioactivity into three groups and four singletons (and by structure into four groups and three singletons), see Figure 5.
For seven WADA-defined classes of prohibited compounds and each of the three definitions of families above, we used our methodology to retrieve from ChEMBL the most significant families having p-values less than 0.05.
Over the years, always new doping substances are synthesized and, as a consequence, the list of prohibited compounds is continuously updated and new suitable analytical methods for their detection and determination in biological matrices are continuously required.
For the S7 class, there are eleven explicitly prohibited compounds clustered by activity into two groups and two singletons (and by structure into one group and seven singletons), see Figure S7 in Additional file 2. The top ChEMBL predictions are shown in a Figure S7A in Additional file 2. For two of the eleven compounds, there was no family predicted with high significance.
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