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: | 6459-94-5 | |
|---|---|---|
| Name: | C.I. Acid Red 114 | |
| Description: | ||
| Labels: | training | |
| CAS: | 6459-94-5 | |
| InChi Code: | InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)/b39-38+,41-40+ |
Properties
BindingClass: Activity in Androgen Receptor
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 0 |
Procedure_13: Multivariate Logistic Regression Model (Training set) |