Table 1.
The top 10 physicochemical descriptors for distinguishing between agonists for (A) class I and class II receptors or (B) human and mouse receptors. Abrreviations are as follows: 3D-MoRSE (3D-MOlecule Representation of Structures based on Electron diffraction), WHIM (Weighted Holistic Invariant Molecular descriptors). Definitions of how the descriptors are calculated can be found in the Handbook of Molecular Descriptors (65).
| A. Top ten descriptors that differentiate class I from class II ligands | Class I average value | SE | Class II average value | SE |
|---|---|---|---|---|
| Geary autocorrelation - lag 2 / weighted by atomic masses | 0.643 | 0.0021 | 0.733 | 0.0007 |
| Eigenvalue sum from van der Waals weighted distance matrix | -1.908 | 0.0103 | -0.954 | 0.002 |
| Eigenvalue sum from polarizability weighted distance matrix | -2.4 | 0.0129 | -1.2 | 0.0026 |
| Radial Distribution Function - 4.5 / weighted by atomic polarizabilities | 0.748 | 0.0213 | 1.759 | 0.0058 |
| 3D-MoRSE - signal 25 / unweighted | 0.376 | 0.0036 | 0.534 | 0.0007 |
| 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities | -0.873 | 0.0067 | -0.445 | 0.0015 |
| 2nd component symmetry directional WHIM index / unweighted | 0.193 | 0.0008 | 0.23 | 0.0003 |
| 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states | 0 | 0.0017 | 0.007 | 0.0004 |
| H autocorrelation of lag 2 / unweighted | 0.989 | 0.0064 | 1.405 | 0.0017 |
| R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities | 0.024 | 0.0001 | 0.035 | 0 |
| B. Top ten descriptors that differentiate human from mouse ligands | Human average value | SE | Mouse average value | SE |
| molecular electrotopological variation | 7.347 | 0.0423 | 10.151 | 0.0105 |
| self-returning walk count of order 10 | 2528 | 40.9437 | 5378 | 21.7641 |
| Eigenvalue 01 from edge adjacency matrix weighted by dipole moments | 3.562 | 0.0082 | 3.6245 | 0.0019 |
| Spectral moment 09 from edge adjacency matrix weighted by dipole moments | 11.4595 | 0.0306 | 11.6935 | 0.0068 |
| 1st component symmetry directional WHIM index / unweighted | 0.186 | 0.0017 | 0.197 | 0.0007 |
| 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes | 0.177 | 0.0017 | 0.191 | 0.0004 |
| 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities | 0.177 | 0.0017 | 0.191 | 0.0004 |
| leverage-weighted autocorrelation of lag 2 / weighted by atomic masses | 0.055 | 0.001 | 0.076 | 0.0003 |
| first eigenvalue of the R matrix | 0.8295 | 0.0008 | 0.86 | 0.0003 |
| R autocorrelation of lag 2 / weighted by atomic masses | 0.3085 | 0.0022 | 0.415 | 0.0007 |