Table 1.
A brief description for non-conformational descriptors appearing in this QSAR study, obtained from PaDEL (2016), Mold2 (Hong et al. 2008), and QuBiLS-MAS (Valdes-Martini et al. 2012) programs
| Type of descriptor | Symbol | Description |
|---|---|---|
| QuBiLS-MAS | qub1, qub2, qub3, qub4, qub5, qub6, qub7a | Mathematical indexes obtained from quadratic, bilinear, and linear-type algebraic forms, based on matrices of the Graph theory and atomic weights |
| Electrotopological | minHBint4 | Minimum E-state descriptor of strength for potential hydrogen bonds of path length 4 |
| Mold2 | D284 | structural information content index of order-3 |
| D714 | count of CH3R and CH4 groups | |
| 2D Autocorrelation | D458 | Geary autocorrelation—lag 4, weighed by atomic van der Waals volumes |
| GATS6p | Geary autocorrelation—lag 6, weighed by atomic polarizabilities | |
| ATSC8e | Centered Broto-Moreau autocorrelation—lag 8/weighted by atomic Sanderson electronegativities | |
| Baryszmatrix | VR1.Dzm | Randic-type eigenvector-based index from Barysz matrix/weighted by mass |
| VR2.Dzs | Normalized Randic-type eigenvector-based index from Barysz matrix/weighted by I-state |
aqub1 = SD_B_AB_nCi_2_SS8_T_KA_psa-p_MAS;qub2 = SD_B_AB_nCi_2_SS8_T_KA_psa-e_MAS; qub3 = AM_B_AB_nCi_2_DS3_M_KA_v-c_MAS; qub4 = SD_B_AB_nCi_2_SS7_D_KA_psa-v_MAS; qub5 = AM_B_AB_nCi_2_SS15_T_KA_psa-r_MAS; qub6 = SD_B_AB_nCi_2_SS8_A_KA_psa-p_MAS; qub7 = AM_Q_AB_nCi_2_DS5_T_KA_psa_MAS