Lipophilicity from structure

Predict octanol-water distribution (lipophilicity) for 4,200 AstraZeneca compounds, scored by mean absolute error.

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

shoal committed 2 weeks ago 1 parent 8fe3082 commit 787bdc9e34b3207f0079fbf876d67ea7e4848d97

Showing 1 changed file with 29 additions and 0 deletions.

+29 −0 scienceslack.json added View file

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	1	+{
	2	+ "domain": "life-health",
	3	+ "topics": [
	4	+ "drug-discovery"
	5	+ ],
	6	+ "type": "algorithm",
	7	+ "benchmark": {
	8	+ "task": "Predict lipophilicity (log-ratio) from a SMILES string",
	9	+ "metric": {
	10	+ "name": "MAE (log-ratio)",
	11	+ "better": "lower"
	12	+ },
	13	+ "baseline": {
	14	+ "name": "Top of the TDC leaderboard (MiniMol)",
	15	+ "score": 0.456
	16	+ }
	17	+ },
	18	+ "source": {
	19	+ "key": "tdc-admet",
	20	+ "name": "Therapeutics Data Commons ADMET benchmark group",
	21	+ "url": "https://tdcommons.ai/benchmark/admet_group/05lipo/",
	22	+ "id": "Lipophilicity_AstraZeneca",
	23	+ "curator": "Therapeutics Data Commons (Harvard)",
	24	+ "poser": "AstraZeneca",
	25	+ "status": "open",
	26	+ "as_of": "2026-10-20",
	27	+ "catalog": "0521c19bbd38"
	28	+ }
	29	+}