Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
The 12 most significant descriptors chosen for the quantitative regression models.
| # | Descriptor | Feature Rank | Meaning |
|---|---|---|---|
| 1 | NumChiralCenters | 1 | Chirality |
| 2 | FractionCSP3 | 2 | Chirality |
| 3 | MolWt | 3 | Size and shape |
| 4 | Kappa1 | 4 | Size and shape |
| 5 | BertzCT | 5 | Size and shape |
| 6 | NOCount | 6 | Polarity |
| 7 | TPSA | 7 | Polarity |
| 8 | NumAliphaticRings | 8 | Size and shape |
| 9 | Chi3v | 9 | Size and shape |
| 10 | MolLogP | 10 | Size and shape |
| 11 | NumHeteroatoms | 11 | Polarity |
| 12 | NumHAcceptors | 12 | Polarity |
