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: | 22457-89-2 | |
|---|---|---|
| Name: | Benfotiamine | |
| Description: | ||
| Labels: | eval | |
| CAS: | 22457-89-2 | |
| InChi Code: | InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28) |
Properties
BindingClass: Activity in Androgen Receptor
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 0 |
Procedure_13: Multivariate Logistic Regression Model (Evaluation set) |