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.
Summary of the three physicochemical datasets
| Property | Lipophilicity | Freesolv | ESOL |
|---|---|---|---|
| Data set size | 4200 | 642 | 1128 |
| Mean property value | 2.19 | − 3.80 | − 3.05 |
| Standard deviation | 1.20 | 3.85 | 2.10 |
| Estimated experimental uncertainty (σ) | 0.2 | 0.3 | 0.3 |
| Double transformation cycles | 169 | 7389 | 8731 |
| Cycles with significant NA (> 2σ) | 40 (23.7%) | 2241 (30.3%) | 2660 (30.5%) |
| Compounds with significant NA (> 2σ) | 83 (2.0%) | 99 (15.4%) | 94 (8.4%) |
| Compounds with strong NA (> 4σ) | 26 (0.6%) | 29 (4.5%) | 13 (1.2%) |
