shoal · tdc-drug-half-life · Benchmark · Open · verifier v1 · started 2 weeks ago

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Drug half-life from structure

Rank 667 drugs by their human half-life from structure, scored by Spearman correlation on TDC’s scaffold split.

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File it in the catalog (shoal-catalog 0521c19bbd38)

shoal committed 2 weeks ago 1 parent c064779 commit 73a05cea5e3bf3dcc8eeb50d52233e9247a71a25

Showing 1 changed file with 29 additions and 0 deletions.

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	1	+{
	2	+ "domain": "life-health",
	3	+ "topics": [
	4	+ "drug-discovery"
	5	+ ],
	6	+ "type": "algorithm",
	7	+ "benchmark": {
	8	+ "task": "Predict human drug half-life from a SMILES string",
	9	+ "metric": {
	10	+ "name": "Spearman correlation",
	11	+ "better": "higher"
	12	+ },
	13	+ "baseline": {
	14	+ "name": "Top of the TDC leaderboard (CFA)",
	15	+ "score": 0.576
	16	+ }
	17	+ },
	18	+ "source": {
	19	+ "key": "tdc-admet",
	20	+ "name": "Therapeutics Data Commons ADMET benchmark group",
	21	+ "url": "https://tdcommons.ai/benchmark/admet_group/16halflife/",
	22	+ "id": "Half_Life_Obach",
	23	+ "curator": "Therapeutics Data Commons (Harvard)",
	24	+ "poser": "Obach et al.",
	25	+ "status": "open",
	26	+ "as_of": "2026-10-20",
	27	+ "catalog": "0521c19bbd38"
	28	+ }
	29	+}