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 agonists 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 Second component symmetry directional WHIM index/unweighted 0.193 0.0008 0.23 0.0003 Third 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
 Top 10 descriptors that differentiate human from mouse agonists 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 First component symmetry directional WHIM index/unweighted 0.186 0.0017 0.197 0.0007 First component symmetry directional WHIM index/weighted by atomic van der Waals volumes 0.177 0.0017 0.191 0.0004 First 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