Table 3 Molecular descriptors used in QSAR study
Descriptor | Description |
|---|---|
AI descriptors | |
T_C_C_4 | T_C_C_4 is a count of number of carbon atoms (single, double or triple bonded) separated from any carbon atom (single or double bonded) by four bonds in a molecule (C_C_C_C_C_C) |
T_2_F_5 | T_2_F_5 is the count of number of double bounded atoms (i.e. any double bonded atom, T_2) separated from fluorine atom by five bonds in a molecule (C_C_C_C_C_C_F) |
T_2_Cl_1 | T_2_Cl_1 is the count of number of double bounded atoms (i.e. any double bonded atom, T_2) separated from chlorine atom by single bonds in a molecule (C_C_Cl) |
T_N_N_7 | T_N_N_7 is a count of number of nitrogen atoms (single, double or triple bonded) separated from any nitrogen atom (single or double bonded) by seven bonds in a molecule (N_C_C_C_C_C_C_C_N) |
T_N_O_5 | T_N_O_5 is a count of number of nitrogen atoms (single, double or triple bonded) separated from any oxygen atom (single or double bonded) by five bonds in a molecule (N_C_C_C_C_C_O) |
T_N_O_1 | T_N_O_1 is a count of number of nitrogen atoms (single, double or triple bonded) separated from any oxygen atom (single or double bonded) by single bonds in a molecule (N_C_O) |
T_2_Cl_2 | T_2_Cl_2 is the count of number of two bounded atoms (i.e. any double bonded atom, T_2) separated from chlorine atom by double bonds in a molecule (C_C_C_Cl) |
T_2_N_1 | T_2_N_1 is the count of number of double bounded atoms separated from nitrogen atom by one bonds in a molecule (C_C_N) |
Cluster | |
Chi3Cluster | Chi3Cluster which signifies simple 3rd order cluster chi index in a compound contributed negatively to the model-1 |
Distance-based topological | |
RadiusOfGyration | RadiusOfGyration signifies size descriptor for the distribution of atomic masses in a molecule. |
MomInertiaY | This descriptor signifies moment of interia at Y-axes |
Hydrophobicity SlogpK | |
SKMostHydrophobic | SKMostHydrophobic is the most hydrophobic value on the van der Wall surface (vdWSA). VdWSA is the surface of the union of the spherical atomic surfaces defined by the van der Waal radius of each component atom in the molecule |
Electrotopological state | |
SssCH2E-index | SssCH2E-index indices for number of -CH2 group connected with two single bonds |