10967/236 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.

Compound

ID:1653
Name:DB00858
Description:
Labels:
CAS:
InChi Code:InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
agonist

experimental value

agonist

Agonists_model: Agonist model (Training set)

agonist

Agonists_model: Agonist model (OOB)

Binders: Activity in androgen receptor

ValueSource or prediction
binder

experimental value

binder

Binders_model: Binding model (Training set)

binder

Binders_model: Binding model (OOB)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
agonist

experimental value

agonist

MultiClass_model: Multi-Class model (Training set)

agonist

MultiClass_model: Multi-Class model (OOB)