Table 2 Definition of the descriptors in the selected QSAR model
Descriptor Java class | Descriptor | Description | Class | Contribution |
|---|---|---|---|---|
Atom count descriptor | nO | Number of oxygen atoms | 2D | Negative |
RDF descriptor | RDF45p | Radial distribution function − 045/weighted by relative polarizabilities | 3D | Negative |
RDF descriptor | RDF100m | Radial distribution function − 100/weighted by relative mass | 3D | Negative |