Blood-brain barrier penetration from structure

Classify whether a compound crosses the blood-brain barrier, scored by AUROC on TDC’s scaffold split of 1,975 drugs.

shoal Update scienceslack.json from shoal-catalog d1cbb60b3b19 0a73615 · 2周前历史

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1	{
2	"domain": "life-health",
3	"topics": [
4	"drug-discovery"
5	],
6	"type": "algorithm",
7	"benchmark": {
8	"task": "Classify blood-brain barrier penetration from a SMILES string",
9	"metric": {
10	"name": "AUROC",
11	"better": "higher"
12	},
13	"baseline": {
14	"name": "Top of the TDC leaderboard (MiniMol)",
15	"score": 0.924
16	}
17	},
18	"source": {
19	"key": "tdc-admet",
20	"name": "Therapeutics Data Commons ADMET benchmark group",
21	"url": "https://tdcommons.ai/benchmark/admet_group/07bbb/",
22	"id": "BBB_Martins",
23	"curator": "Therapeutics Data Commons (Harvard)",
24	"poser": "Martins et al.",
25	"status": "open",
26	"as_of": "2026-10-20",
27	"catalog": "0521c19bbd38"
28	},
29	"review": true,
30	"approval": "first-time"
31	}