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

Compound

	ID:	1529
	Name:	Tannic acid
	Description:
	Labels:
	CAS:	1401-55-4
	InChi Code:	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2

Properties

Agonists: Activity in AR agonist pathway

Value	Source or prediction
agonist	experimental value
agonist	Agonists_model: Agonist model (Training set)
agonist	Agonists_model: Agonist model (OOB)

Binders: Activity in androgen receptor

Value	Source or prediction
binder	experimental value
binder	Binders_model: Binding model (Training set)
inactive	Binders_model: Binding model (OOB)

MultiClass: Activity in AR agonist and antagonist pathway

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