Table 1 Ligand descriptors
Abbreviation | Description |
|---|---|
MW | molecular weight |
Sv | sum of atomic van der Waals volumes |
Se | sum of atomic Sanderson electronegativites |
Sp | sum of atomic polarizabilities |
Mv | mean atomic van der Waals volume |
Me | mean atomic Sanderson electronegativity |
nAT | number of atoms |
nSK | number of non-hydrogen atoms |
nBT | number of bonds |
nBO | number of non-hydrogen bonds |
nBM | number of multiple bonds |
ARR | aromatic ratio |
nCIC | number of rings |
RBN | number of rotatable bonds |
RBF | rotatable bond fraction |
nDB | number of double bonds |
nAB | number of aromatic bonds |
nC | number of carbon atoms |
nN | number of nitrogen atoms |
nO | number of oxygen atoms |
nX | number of halogens |
nBnz | number of benzene rings |
nCar | number of aromatic carbon atoms |
nRCONH2 | number of primary amides |
nROH | number of aliphatic hydroxyl groups |
nArOH | number of aromatic hydroxyl groups |
nHDon | number of hydrogen bond donors |
nHAcc | number of hydrogen bond acceptors |
Ui | unsaturation index |
Hy | hydrophilic factor |
AMR | Ghose-Crippen molar refractability |
TPSA(Tot) | topological polar surface area |
ALOGP | Ghose-Crippen octanol-water partition coefficient |
LAI | Lipinski alert index |