Table 2 Definition of descriptors using for development of QSAR models
Descriptor | Type | Definition |
|---|---|---|
R5e+ | GETAWAY descriptors | R maximal autocorrelation of lag 5/weighted by Sanderson electronegativity |
nArCOOR | Functional group counts | Number of esters (aromatic) |
RDF105m | RDF descriptors | Radial Distribution Function—105/weighted by mass |
MATS7m | 2D autocorrelations | Moran autocorrelation of lag 7 weighted by mass |
MATS8v | 2D autocorrelations | Moran autocorrelation of lag 8 weighted by van der Waals volume |
Lop | lopping centric index | Topological indices |
R7m | GETAWAY descriptors | R autocorrelation of lag 7/weighted by atomic masses |