Table A4.

Benchmark datasets for DTIs.

Dataset	No. of DTIs	No. of Target	No. of Drug	Year	Availability *
PharmGKB [214]	777	1030	4078	2020	https://www.pharmgkb.org/downloads
Yamanishi [215]	5127	989	932	2008	https://members.cbio.mines-paristech.fr/~yyamanishi/pharmaco/
DrugBank [216]	6566	4844	18,734	2020	https://go.drugbank.com/releases/latest
IUPHAR [217]	6605	1577	14,981	2020	https://www.guidetopharmacology.org/download.jsp
SuperTarget/MATADOR [218]	8936	1799	719	2008	http://matador.embl.de/
DGIdb [219]	11,137	3820	58,555	2020	https://www.dgidb.org/downloads
CTD [220]	17,814	46,364	2,521,525	2020	http://ctdbase.org/downloads/
TTD [221]	18,351	1814	29,388	2020	http://db.idrblab.net/ttd/full-data-download
Davis [113]	27,621	379	68	2011	https://tdcommons.ai/multi_pred_tasks/dti/#davis
Tox21	77,946	12	7831	2014	https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/tox21.csv.gz
Metz [129]	103,920	172	3858	2011	https://www.nature.com/articles/nchembio.530
KIBA [222]	118,036	229	2068	2014	https://tdcommons.ai/multi_pred_tasks/dti/#kiba
MUV [168]	249,886	17	93,087	2009	https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/muv.csv.gz
BindingDB [223]	456,248	3716	747,066	2020	https://www.bindingdb.org/bind/
ToxCast [224]	530,605	335	7675	2007	https://www.epa.gov/chemical-research
ExCAPE-DB [191]	582,724	1667	1,361,473	2017	https://solr.ideaconsult.net/search/excape/
DUD-E [166]	1,167,186	102	22,886	2012	http://dude.docking.org/

* Site accessed date: 14 September 2021.