Figure 6

Evaluation of AgroSAR pesticides. (a) Cumulative frequencies of AgroSAR pesticide sets (herbicides – green, insecticides – blue, fungicides – red, pesticides – orange) plotted against quantitative estimates scores and performance of Tice's, Hao's and Lipinski's rule-based approaches as describes in Table 1 (rule-type performances are represented independent from the x-axis score values) (b); ROC curves showing the discriminative power of the scoring functions (c); frequency distributions of herbicides (left), insecticides (middle) and pesticides (right) in terms of quantitative estimates scores and frequencies corresponding to compounds passing rule-based models (in red percentages of compounds passing rule-based filters per cutoff). In the panels: QEH, Quantitative estimate of herbicide-likeness; QEI, Quantitative estimate of insecticide-likeness; QEF, Quantitative estimate of fungicide-likeness; QEP, Quantitative estimate of pesticide-likeness; QEPmax and QEPavg, - the maximum and the average of QEH, QEI and QEF values, respectively.