## 3 Results and Discussion
### Fragment-Based Topological Design of Virtually Versatile Anti-Lung-Cancer Molecules
\begin{table}
\begin{tabular}{c c c c c c} \hline \hline \multirow{2}{*}{_MGBI a_1 _} & \multicolumn{1}{c}{**Mean MGBI Values b**} & \multirow{2}{*}{**Tendency c**} & \multirow{2}{*}{**SGs d**} & \multirow{2}{*}{**Physicochemical and/or Structural Interpretation e**} \\ \cline{2-3} \cline{5-6}  & **Active** & **Inactive** & & & & If SG-03, SG-04, SG-06, and SG-07 are present, atoms should have low polarizability: SG-03 (amide, urea, or F attached to a ring), and SG-04 (azirdine or axiane). In the case of SG-06, if present, this should appear only one time in a molecule, mainly as a _tert_-butyl or trifluoromethyl). Also, aliphatic carbons are preferred over their aromatic counterparts. & & Increase the number of atoms heavier than carbon in fragments containing two bonds (not counting bond multiplicity). \\ \hline \multirow{2}{*}{_MGBI_09 & 3.2951 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{Increase} & \multirow{2}{*}{SG-02} & \multirow{2}{*}{Increase the number of atoms in the molecule in fragments containing four bonds (without counting bond multiplicity). Increasing ramifications in the periphery of a molecule are favorable.} \\ \hline \multirow{2}{*}{_MGBI_10 & 2.7066 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{\(-\)4.4397 \(\times\) 10\({}^{-3}\)} & \multirow{2}{*}{Increase} & \multirow{2}{*}{SG-05} & \multirow{2}{*}{Increase the number of atoms in the molecule in fragments containing four bonds (without counting bond multiplicity). Increasing ramifications in the periphery of a molecule are favorable.} \\ \hline \multirow{2}{*}{_MGBI_11 & \(-\)2.0330 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{\(-\)7.5661 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{Increase} & \multirow{2}{*}{SG-01} & \multirow{2}{*}{Increase the number of atoms in the molecule. Ramifications in both the center and the periphery of the molecule are accepted.} \\ \hline \multirow{2}{*}{_MGBI_12 & 1.6909 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{\(1.1472\times\) 10\({}^{-1}\)} & \multirow{2}{*}{Decrease} & \multirow{2}{*}{SG-06} & \multirow{2}{*}{Decrease the number of functional groups having SG-06 fragments (mainly trihalomethyl, sulfoxide, sulfonamides, etc.). If present, only one SG-06 fragment should appear in a molecule.} \\ \hline \multirow{2}{*}{_MGBI_13 & 5.1925 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{3.2520 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{Increase} & \multirow{2}{*}{SG-08} & \multirow{2}{*}{Increase the number of N,N-dialkyl amides or N,N-dialkyl ustituted ureas. Rings with substitutions at adjacent positions (including fused ring systems) are very favorable.} \\ \hline \multirow{2}{*}{_MGBI_14 & 2.8316 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{1.1536 \(\times\) 10\({}^{-1}\)} & \multirow{2}{*}{Decrease} & \multirow{2}{*}{SG-02} & \multirow{2}{*}{Decrease the number of S and P in fragments containing two bonds (without considering bond multiplicity). If N and O are present, the number of hydrogens attached to them should be as low as possible.} \\ \hline \multirow{2}{*}{_MGBI_15 & \(-\)4.0653 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{9.3948 \(\times\) 10\({}^{-2}\)} & \multirow{2}{*}{Decrease} & \multirow{2}{*}{SG-01} & \multirow{2}{*}{Decrease the polarizability of the molecule. The presence of N, O, and F is preferred in most of the functional groups in a molecule. Aliphatic portions should be alternated with aromatic rings.} \\ \hline \hline \end{tabular}
\end{table} 
Table 4: _Cont._In Table 4, one can see the main \(SG\)/generic fragments whose presence greatly and favorably varies (increases or decreases) the values of the \(D[GBI]ej\) descriptors. Consequently, it is possible to see the molecular fragments (functional groups or structural moieties) whose presence is beneficial or detrimental to the increase in anti-lung-cancer activity. If we now combine the data illustrated in Figure 1 with the information present in Figure 2 and Table 4, the importance (discriminatory power) of each \(D[GBI]ej\) descriptor can be linked to specific physicochemical properties and/or substructural features (molecular fragments).