Euler-Venn

Since the enrichment factor discriminates only between active and inactive compounds, we further investigated which active compounds were retrieved by the two descriptors among the top-ranking ones. Figure 3.3 depicts this for the first five percentiles of three dataset by means of Euler-Venn diagrams. It is no-... 

Fig. 3.3 Elements of the Euler-Venn diagrams represent compounds that were found among the first 5% of the similarity-ranked list that results from retrospective screening with the (a) COX2, (b) HIV protease and (c) MMP datasets of the COBRA dataset. The Manhattan distance...

The mutual complementation of the different methods was examined in more detail for four selected molecules rofecoxib (COX-2), celecoxib (COX-2), indinavir (HIV protease), and lanepitant (neurokinin receptor). The results are shown in the form of Euler-Venn diagrams in Fig. 3.7. Apparently the methods complement each other. Each method was able to retrieve actives which were not found by the other methods. Interestingly, the performance of the different descriptors varied significantly within one class of ligands (compare, e.g., rofecoxib and celecoxib). 

Fig. 1. Euler-Venn diagram of the occurrence of patients with maculopapular rashes. Explanation of symbols A = ampicilHn, B = other penicillins, C=cotrimoxazole or sulphon-amides alone. Patients treated with drug A but not with drugs B and C are represented by ABC. Patients treated with drugs excluding drug groups A, B and C are represented by the dotted area. Each patient is represented only in one area of the diagram, even if more than one maculopapular rash occurred...

The methods of Euler-Venn diagrams or weighted attributions can be used only with a large number of observations. For both methods the result can be expressed either as a frequency in terms of the percentage of patients exposed or, as... 

By Venn-Euler diagrams residual sets can easily be understood (see Fig. 18) ... 

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