Table 2 The definition of the used molecular descriptors for modelling of two kinds of activities (3D7 and W2)
Molecular descriptors | Definition | Descriptor category | Strain |
|---|---|---|---|
GATS4m | Geary autocorrelation of lag 4 weighted by mass | 2D autocorrelations | 3D7 |
GATS7m | Geary autocorrelation of lag 7 weighted by mass | 2D autocorrelations | 3D7 |
Mor06u | Signal 06/unweighted | 3D-MoRSE descriptors | 3D7 |
Mor31u | 3D-MoRSE, signal 31/unweighted | 3D-MoRSE descriptors | 3D7 |
+R3e | R maximal autocorrelation of lag 3/weighted by Sanderson electronegativity | GETAWAY descriptors | 3D7 |
+R2p | R maximal autocorrelation of lag 2/weighted by polarizability | GETAWAY descriptors | 3D7 |
BEHm3 | Highest eigenvalue n.3 of Burden matrix/weighted by atomic masses | Burden eigenvalues | W2 |
MATS7m | Moran autocorrelation of lag 7 weighted by mass | 2D autocorrelations | W2 |
RDF020m | Radial distribution function-020/weighted by mass | RDF descriptors | W2 |
Mor23u | 3D-MoRSE signal 23/unweighted | 3D-MoRSE descriptors | W2 |
Mor20p | 3D-Morse signal 23/weighted by polarizability | 3D-MoRSE descriptors | W2 |
MLOGP | Moriguchi octanol–water partition coefficient | Molecular properties | W2 |