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. Definitions of how the descriptors are calculated can be found in the Handbook of Molecular Descriptors ( 65 ). WHIM, weighted holistic invariant molecular.
Top 10 descriptors that differentiate class I from class II agonistsClass I average valueSEClass II average valueSE
Geary autocorrelation – lag 2/weighted by atomic masses0.6430.00210.7330.0007
Eigenvalue sum from van der Waals weighted distance matrix−1.9080.0103−0.9540.002
Eigenvalue sum from polarizability weighted distance matrix−2.40.0129−1.20.0026
Radial distribution function − 4.5/weighted by atomic polarizabilities0.7480.02131.7590.0058
3D-MoRSE – signal 25/unweighted0.3760.00360.5340.0007
3D-MoRSE – signal 23/weighted by atomic Sanderson electronegativities−0.8730.0067−0.4450.0015
Second component symmetry directional WHIM index/unweighted0.1930.00080.230.0003
Third component accessibility directional WHIM index/weighted by atomic electrotopological states00.00170.0070.0004
H autocorrelation of lag 2/unweighted0.9890.00641.4050.0017
R maximal autocorrelation of lag 2/weighted by atomic polarizabilities0.0240.00010.0350
Top 10 descriptors that differentiate human from mouse agonistsHuman average valueSEMouse average valueSE
Molecular electrotopological variation7.3470.042310.1510.0105
Self-returning walk count of order 10252840.9437537821.7641
Eigenvalue 01 from edge adjacency matrix weighted by dipole moments3.5620.00823.62450.0019
Spectral moment 09 from edge adjacency matrix weighted by dipole moments11.45950.030611.69350.0068
First component symmetry directional WHIM index/unweighted0.1860.00170.1970.0007
First component symmetry directional WHIM index/weighted by atomic van der Waals volumes0.1770.00170.1910.0004
First component symmetry directional WHIM index/weighted by atomic Sanderson electronegativities0.1770.00170.1910.0004
Leverage-weighted autocorrelation of lag 2/weighted by atomic masses0.0550.0010.0760.0003
First eigenvalue of the R matrix0.82950.00080.860.0003
R autocorrelation of lag 2/weighted by atomic masses0.30850.00220.4150.0007