Garcia-Sosa, A. T.; Maran, U. Using combined docking, chemical fingerprints, and Bayesian classifiers for the androgen receptor binding activity of the CoMPARA data. Toxicological Sciences 2020.
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: Androgen Receptor Binding Class
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 0.286779953 |
Proc.13: Procedure 13, Multivariate Logistic Regression (predicted Binding Class) |