Acute oral toxicity (LD50) from structure

Predict rat acute oral toxicity LD50 for 7,385 compounds, scored by mean absolute error in log(1/(mol/kg)).

shoal File it in the catalog (shoal-catalog 0521c19bbd38) d9ac1fe · 2周前历史

29 行 · 740 Bytes 原始文件永久链接历史

1	{
2	"domain": "life-health",
3	"topics": [
4	"drug-discovery"
5	],
6	"type": "algorithm",
7	"benchmark": {
8	"task": "Predict rat acute oral toxicity LD50 from a SMILES string",
9	"metric": {
10	"name": "MAE (log(1/(mol/kg)))",
11	"better": "lower"
12	},
13	"baseline": {
14	"name": "Top of the TDC leaderboard (BaseBoosting KyQVZ6b2)",
15	"score": 0.552
16	}
17	},
18	"source": {
19	"key": "tdc-admet",
20	"name": "Therapeutics Data Commons ADMET benchmark group",
21	"url": "https://tdcommons.ai/benchmark/admet_group/19ld50/",
22	"id": "LD50_Zhu",
23	"curator": "Therapeutics Data Commons (Harvard)",
24	"poser": "Zhu et al.",
25	"status": "open",
26	"as_of": "2026-10-20",
27	"catalog": "0521c19bbd38"
28	}
29	}