## 3 Results and Discussion
### Predicting the Anti-Lung-Cancer Activity of the Designed Molecules
\begin{table}
\begin{tabular}{c c c c c c c c} \hline \hline \multirow{2}{*}{**ID a**} & \multirow{2}{*}{_ej b_} & \multicolumn{2}{c}{**PTML-MLP Model c,d**} & \multicolumn{2}{c}{**CLC-Pred 2.0**} & \multicolumn{2}{c}{**CLC-Pred 2.0**} \\  & & \multicolumn{2}{c}{**(GI\({}_{\mathbf{0}}\leq\) 100 nM) e**} & \multicolumn{2}{c}{**(GI\({}_{\mathbf{0}}\leq\) 10 nM) f**} \\ \cline{3-8}  & & \multicolumn{1}{c}{_Pred[ALC(ej)]_} & \multicolumn{1}{c}{_ProbAct_} & \multicolumn{1}{c}{\(P_{a}\)} & \multicolumn{1}{c}{\(P_{i}\)} & \multicolumn{1}{c}{\(P_{a}\)} & \multicolumn{1}{c}{\(P_{i}\)} \\ \hline ASP-VALC-01 & _ej_/01 & 1 & 0.545 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/02 & 1 & 0.509 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/03 & 1 & 0.543 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/04 & 1 & 0.547 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/05 & 1 & 0.574 & 0.224 & 0.210 & - & - \\ \hline ASP-VALC-01 & _ej_/06 & 1 & 0.563 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/07 & 1 & 0.585 & - & - & - & - \\ \hline ASP-VALC-01 & _ej_/08 & 1 & 0.569 & 0.475 & 0.071 & 0.367 & 0.120 \\ \hline ASP-VALC-01 & _ej_/09 & 1 & 0.542 & 0.205 & 0.193 & - & - \\ \hline ASP-VALC-02 & _ej_/01 & 1 & 0.580 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/02 & 1 & 0.560 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/03 & 1 & 0.529 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/04 & 1 & 0.580 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/05 & 1 & 0.553 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/06 & 1 & 0.574 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/07 & 1 & 0.580 & - & - & - & - \\ \hline ASP-VALC-02 & _ej_/08 & 1 & 0.584 & 0.453 & 0.081 & 0.355 & 0.131 \\ \hline ASP-VALC-02 & _ej_/09 & 1 & 0.567 & - & - & - & - \\ \hline ASP-VALC-03 & _ej_/01 & 1 & 0.527 & 0.387 & 0.070 & 0.369 & 0.043 \\ \hline ASP-VALC-03 & _ej_/02 & 1 & 0.569 & 0.507 & 0.051 & 0.528 & 0.024 \\ \hline ASP-VALC-03 & _ej_/03 & \(-1\) & 0.482 & 0.447 & 0.053 & 0.435 & 0.027 \\ \hline ASP-VALC-03 & _ej_/04 & 1 & 0.516 & 0.436 & 0.058 & 0.390 & 0.038 \\ \hline ASP-VALC-03 & _ej_/05 & \(-1\) & 0.481 & 0.530 & 0.037 & 0.520 & 0.016 \\ \hline ASP-VALC-03 & _ej_/06 & \(-1\) & 0.477 & 0.442 & 0.054 & 0.490 & 0.024 \\ \hline ASP-VALC-03 & _ej_/07 & \(-1\) & 0.496 & 0.491 & 0.039 & 0.462 & 0.019 \\ \hline ASP-VALC-03 & _ej_/08 & 1 & 0.541 & 0.499 & 0.064 & 0.569 & 0.033 \\ \hline ASP-VALC-03 & _ej_/09 & 1 & 0.535 & 0.462 & 0.054 & 0.379 & 0.045 \\ \hline ASP-VALC-04 & _ej_/01 & 1 & 0.746 & 0.355 & 0.085 & 0.281 & 0.062 \\ \hline ASP-VALC-04 & _ej_/02 & 1 & 0.742 & 0.475 & 0.059 & 0.484 & 0.032 \\ \hline ASP-VALC-04 & _ej_/03 & 1 & 0.726 & 0.431 & 0.057 & 0.416 & 0.032 \\ \hline ASP-VALC-04 & _ej_/04 & 1 & 0.761 & 0.414 & 0.064 & 0.336 & 0.048 \\ \hline ASP-VALC-04 & _ej_/05 & 1 & 0.730 & 0.531 & 0.037 & 0.485 & 0.021 \\ \hline ASP-VALC-04 & _ej_/06 & 1 & 0.715 & 0.439 & 0.054 & 0.455 & 0.028 \\ \hline ASP-VALC-04 & _ej_/07 & 1 & 0.718 & 0.485 & 0.040 & 0.429 & 0.022 \\ \hline ASP-VALC-04 & _ej_/08 & 1 & 0.724 & 0.489 & 0.066 & 0.533 & 0.043 \\ \hline ASP-VALC-04 & _ej_/09 & 1 & 0.781 & 0.401 & 0.070 & 0.352 & 0.054 \\ \hline \end{tabular}  
* Codes for the designed molecules. b Experimental conditions _ej_ are the same as the ones depicted in Table 3. c Categorical activity values predicted by the PTML-MLP model. If _Pred[ALC(ej)]_ = 1, it means that the molecule was predicted as active; otherwise, the molecule was predicted as inactive, _i.e., PredMLC(ej)_ = 1. d Probability value predicted by the PTML-MLP model for a molecule to be classified as active. f probabilities of being active (\(P_{a}\)) and inactive (\(P_{b}\)) by considering the activity cutoffs GI\({}_{\mathbf{0}}\leq\) 100 nM and GI\({}_{\mathbf{0}}\leq\) 10 nM.  
\end{table} 
Table 5: Results on the anti-lung-cancer activity predicted by the PTML-MLP model and the CLC-Pred 2.0 webserver for the four molecules designed.