Table 5. Meanings of the robust descriptors influencing significantly the CP-response of peptides.
Descriptor | Meaning | Class |
B04[N-N] | Presence/absence of N-N at topological distance 4 | 2D binary fingerprints |
GATS5m | Geary autocorrelation - lag 5/weighted by atomic masses | 2D autocorrelations |
G2e | 2st component symmetry directional WHIM index/weighted by atomic Sanderson electronegativities | WHIM1 descriptors |
nCt | Number of total tertiary C(sp3) | Functional group counts |
nROR | Number of ethers (aliphatic) | Functional group counts |
T(N.S) | Sum of topological distances between N.S | Topological descriptors |
G3u | 3st component symmetry directional WHIM index/unweighted | WHIM descriptors |
Mp | Mean atomic polarizability (scaled on Carbon atom) | Constitutional descriptors |
Mor15p | 3D-MoRSE - signal 15/weighted by atomic polarizabilities | 3D-MoRSE2 descriptors |
Mor26m | 3D-MoRSE - signal 26/weighted by atomic masses | 3D-MoRSE2 descriptors |
GATS7e | Geary autocorrelation - lag 7/weighted by atomic Sanderson electronegativities | 2D autocorrelations |
GATS7p | Geary autocorrelation - lag 7/weighted by atomic polarizabilities | 2D autocorrelations |
Mor16p | 3D-MoRSE - signal 16/weighted by atomic polarizabilities | 3D-MoRSE2 descriptors |
Mor27m | 3D-MoRSE - signal 27/weighted by atomic masses | 3D-MoRSE2 descriptors |
Mor27e | 3D-MoRSE - signal 27/weighted by atomic Sanderson electronegativities | 3D-MoRSE2 descriptors |
Weighted Holistic Invariant Molecular descriptors.
23D-Molecular Representation of Structures based on Electron diffraction.