The most important molecular descriptors in the logD and polarizability-independent data sets
Polarizability- and logD-independent subsets of the data set in this study were constructed to determine the molecular descriptors that are important for drug binding to BCRP from the membrane. The descriptors are listed in order of decreasing importance for the discrimination between BCRP inhibitors and noninhibitors in the respective subsets.
logD-Independent Data Set | Polarizability-Independent Data Set |
|---|---|
| π-System energy | logD7.4 |
| π-System resonance energy | Relative surface area of nonpolar atoms |
| Surface area of N-sp2 | Surface area of N-sp2 |
| Lowest unoccupied molecular orbital energy |
|