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

Compound

	ID:	e4902
	Name:	Paclitaxel
	Description:
	Labels:
	CAS:	33069-62-4
	InChi Code:	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

Properties

Antagonists: Activity in AR antagonist pathway

Value	Source or prediction
antagonist	experimental value
antagonist	Antagonists_model: Antagonist model (Evaluation set)

Binders: Activity in androgen receptor

Value	Source or prediction
binder	experimental value
binder	Binders_model: Binding model (Evaluation set)

MultiClass: Activity in AR agonist and antagonist pathway

Value	Source or prediction
antagonist	experimental value
agonist	MultiClass_model: Multi-Class model (Evaluation set)