| PEOE_VSA_POS |
Total
positive van der Waals surface area. |
| vsa_other |
van der Waals surface area
(Å2) of atoms typed
as “other”. Other: not H-bond acceptors, H-bond donors,
acidic, basic, polar, or hydrophobic residues. |
| vsurf_DW12 |
Contact distances
of vsurf_EWmin1 and vsurf_EWmin2; vsurf_EWmin
describes the lowest hydrophilic energy representing the distances
between the best three local minima of interaction energy when a water
probe (OH2) interacts with the target molecule. |
| vsurf_ID3 |
Hydrophobic
integy moment calculated at −0.6 kcal/mol
energy level. |
| GCUT_PEOE_0 |
The GCUT descriptors are calculated from the eigenvalues
of
a modified graph distance adjacency matrix. Each (i,j) entry of the adjacency matrix takes the value
1/sqr(dij), where dij is the (modified) graph distance between atoms i and j. The diagonal takes the value of
the PEOE partial charges. The resulting eigenvalues are sorted, and
the smallest (GCUT_PEOE_0), 1/3-ile, 2/3-ile, and the largest eigenvalues
are reported. |
| vsurf_DD23 |
Contact distances of vsurf_EDmin2 and vsurf_EDmin3;
vsurf_EDmin
describes the lowest hydrophobic energy representing the distances
between the best three local minima of interaction energy when a hydrophobic
probe (DRY) interacts with the target molecule. |
| a_base |
Number
of basic atoms. |
| a_nN |
Number of nitrogen atoms. |
| vsurf_DD13 |
Contact distances of vsurf_EDmin1 and vsurf_EDmin3. |
