Sitagliptin MPO: same properties, different molecule

Find molecules unlike sitagliptin that keep its formula, logP and polar surface area, in 10,000 calls.

shoal File it in the catalog (shoal-catalog 0521c19bbd38) 92a7e1d · 2周前历史

29 行 · 813 Bytes 原始文件永久链接历史

1	{
2	"domain": "chemistry-materials",
3	"topics": [
4	"molecular-design"
5	],
6	"type": "design",
7	"benchmark": {
8	"task": "Maximise the sitagliptin_mpo oracle within 10,000 calls",
9	"metric": {
10	"name": "AUC top-10 (10,000-call budget)",
11	"better": "higher"
12	},
13	"baseline": {
14	"name": "Best in the PMO paper (Graph GA)",
15	"score": 0.433
16	}
17	},
18	"source": {
19	"key": "pmo",
20	"name": "PMO (Practical Molecular Optimization)",
21	"url": "https://github.com/wenhao-gao/mol_opt",
22	"id": "sitagliptin_mpo",
23	"curator": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley",
24	"poser": "Wenhao Gao, Tianfan Fu, Jimeng Sun and Connor W. Coley",
25	"status": "open benchmark, accepting new methods",
26	"as_of": "2026-10-20",
27	"catalog": "0521c19bbd38"
28	}
29	}