Garcia-Sosa, A. T.; Maran, U. Combined Naïve Bayesian, chemical fingerprints, and molecular docking classifiers to model and predict androgen receptor binding activity data for environmentally- and health-sensitive substances. Int. J. Mol. Sci. 2021, 22, 6695.
Compound
| ID: | 3844-45-9 | |
|---|---|---|
| Name: | FD&C Blue No. 1 | |
| Description: | ||
| Labels: | training | |
| CAS: | 3844-45-9 | |
| InChi Code: | InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 |
Properties
BindingClass: Activity in Androgen Receptor
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 0 |
Procedure_13: Multivariate Logistic Regression Model (Training set) |