10967/235 - QDB Compounds

QsarDB Repository

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:444610-91-7
Name:PharmaGSID_47315
Description:
Labels:training
CAS:444610-91-7
InChi Code:InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)

Properties

BindingClass: Activity in Androgen Receptor

ValueSource or prediction
1

experimental value

0

Procedure_13: Multivariate Logistic Regression Model (Training set)