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:1658
Name:DB01541
Description:
Labels:
CAS:
InChi Code:InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3

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)