3.1.1. Optimized Geometries

In the present study, geometries of FDA-approved drug Dabrafenib and top hits were completely optimized using the DFT/B3LYP method and 6-31G\* as a basis set. No negative frequencies were obtained after the geometry optimization, which demonstrates that current geometries are true local minima. Optimized structures of drug candidates are presented in Figure 3.

**Figure 3.** Optimized structures of selected compounds.

The compound **762** showed high value for polarizability and dipole moment, which indicates its high polarity and chemical reactivity. Optimization and polarizability values of top hits and Dabrafenib are given in Table 1.


**Table 1.** Energetic parameters of top hits and standard Dabrafenib.
