# Application of SSIR Method for the Design of Fungicides
## 2 Results
### A Merged Model  
Finally, a global or merged model has been built. This has been conducted by checking the three properties of Table 1 and classifying as active only those compounds that were active for all three species. This resulted in a set of only 5 active molecules in the group of 40. Here, 2 nd-order rules were also considered and it was necessary to set a \(p\)-value threshold of 50% to obtain a saturation of rules and a good prediction in LOO. A total of 564 rules were generated and 279 were found to be significant. The training yielded an AU-ROC of 0.980. The minimum \(p\)-value found was 0.0010. The LOO calculation shows an AU-ROC value of 0.911 (see Figure 4).  
The classification and ranking parameters for the optimum point marked in Figure 4 are shown in Table 2.  
For the three compounds, ADBAAD, ADABAD and ABABAD, that were predicted to be active for all the three fungal species in reference [4], SSIR classified them as active or neutral in all three models (a single model for each fungal species):  
* ADBAAD in the CDM model received a prediction of +15 votes and was placed in the 4 th SSIR group of ranked molecules. From the RB model, it received \(-1\) votes and was placed in the 3 th group. The CGM model gave this molecule a total of +10 votes and placed it in the first ranked group, sharing the same number of votes with other 28 congeneric compounds. The merged model gave +23 votes and placed the molecule in group number 41;
* The ADABAD structure received +15 votes (4 th group) from the CDM model. From the RB model, it received 0 votes and was placed in the second group. The CGM model gave this molecule \(-2\) votes (7 th group of 9). The merged model gave +11 votes and placed the molecule in group number 53;
* The ABABAD structure received 10 votes from CDM model and was placed in group number 9. From the RB model, it received 0 votes and was placed in the second group. From the CGM model, it also received \(-2\) votes (7 th group of 9). The merged model gave 9 votes and placed the molecule in group number 55 out of 135.  
In addition to the above particular results, a more global and systematic test was carried out. A series of predicted structures present in the three models (CDM, RB, CGM) and having a positive number of votes derived from the respective rules were taken into account. A total of 222 structures were selected from the CDM model (all of them with +10 votes or more), 183 structures from the RB model (those with +1 vote), and the 179 structures that the CGM model ranked with +9 votes or more. The result was 31 structures common in all the three listings:  
ADAFBD, ADBFBD, ADAFBB, ADAgBD, ADADBD, ADAhBD, ADBgBD, ADAiBD, ADBFBB, ADBhBD, ADBBDBD, ADABBD, BDAFBB, ABBFBD, BDBFBD, ADABBB, ABBFBB, ADBBBD, ABAgBD,  
ADBBBBBB, ABBgBD, ABABDBD, ABAiBD, BBAFBD, ABAhBD, ABBiBD, ABBhBD,  
A comparison was made with the 144 compounds listed in \"Table S2 cont\" of the supplementary information in reference [4] that are expected to have antifungal activity also against all three strains at the same time. A total of 8 (circa 25%) structures are shared with the above list (those underlined).  
Figure 4: AU-ROC plot for the merged model obtained with a LOO calculation.