The resultant de novo molecules from these additional experiments were pooled together with the previous seven experiments for further analysis, filtering, and selection. can approach, contoured by a CH3 methyl probe at 1 kcal/mol (in grey) and lipophilic hotspots sub -pockets contoured by a sp2 CH probe (C1 =) probe at -2.8 kcal/mol (in yellow). The lipophilic hot spots annotated in sub-pockets I to III are respectively occupied by the triazine, the 4-fluorophenyl and the substituted pyridyl rings of the ligand; sub-pocket IV contains another lipophilic hot spot located above pocket III. WaterFLAP water networks calculated on the pseudo-apo binding site (with the ligand removed) are shown as spheres and color-coded by relative energetic scoring in red when predicted free energy (ΔG) is higher than 3.0 kcal/mol, yellow when ΔG is between 1.5 and 3.0 kcal/mol, grey if ΔG is between -2.0 and 1.5 kcal/mol, and blue when ΔG < -2.0 kcal/mol.