PredictionsforSomeTargetProteins.md

Datasets for AKT1

Family	# of active	# of inactive	training	test
2.7.11.1 (Source)	14,025	14,025	23,376	4,674
AKT1 (Target)	1,633	1,633	100	3,166

Candidate drugs for AKT1.

ID	Drug Name	Score
DB11577	Indigotindisulfonic acid	0.998
DB09462	Glycerin	0.996
DB11127	Selenious acid	0.995
DB15479	Zirconium chloride hydroxide	0.994
DB03175	Propyl alcohol	0.994
DB11387	Chloroform	0.992
DB01839	Propylene glycol	0.987
DB11343	Silanol	0.986
DB00898	Ethanol	0.982
DB11091	Hydrogen peroxide	0.982

Datasets for CDK1

Family	# of active	# of inactive	training	test
2.7.11.22 (Source)	694	694	1158	230
CDK1 (Target)	674	674	100	1248

Candidate drugs for CDK1.

ID	Drug Name	Score
DB11577	Indigotindisulfonic acid	0.998
DB09462	Glycerin	0.996
DB11127	Selenious acid	0.995
DB15479	Zirconium chloride hydroxide	0.994
DB03175	Propyl alcohol	0.994
DB11387	Chloroform	0.992
DB01839	Propylene glycol	0.987
DB11343	Silanol	0.986
DB00898	Ethanol	0.982
DB11091	Hydrogen peroxide	0.982

Datasets for CDK2

Family	# of active	# of inactive	training	test
2.7.11.22 (Source)	694	694	1158	230
CDK2 (Target)	1176	1176	100	2252

Candidate drugs for CDK2.

ID	Drug Name	Score
DB11577	Indigotindisulfonic acid	0.972
DB11730	Ribociclib	0.944
DB15442	Trilaciclib	0.932
DB09073	Palbociclib	0.888
DB00413	Pramipexole	0.887
DB11092	Stannous fluoride	0.882
DB11732	Lasmiditan	0.849
DB00360	Sapropterin	0.844
DB06193	Pixantrone	0.84
DB12941	Darolutamide	0.814

Datasets for LOX

Family	# of active	# of inactive	training	test
1.-.-.- (Source)	10280	10280	17134	3426
LOX (Target)	31	31	52	10

Candidate drugs for LOX.

ID	Drug Name
CHEMBL1201222	LISDEXAMFETAMINE
CHEMBL3989949	CENOBAMATE
CHEMBL1201141	IBUPROFEN LYSINE
CHEMBL1909285	NITREFAZOLE
CHEMBL2096646	AMINOSALICYLATE SODIUM
CHEMBL3989691	ELTROMBOPAG OLAMINE
CHEMBL3182733	PRAMIPEXOLE DIHYDROCHLORIDE
CHEMBL1201785	HEXAMINOLEVULINATE HYDROCHLORIDE
CHEMBL3989777	TRIENTINE HYDROCHLORIDE
CHEMBL2107703	FENTICONAZOLE NITRATE

ISMB/ECCB 2023 Proceedings presentation is available here.