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Sitagliptin MPO: same properties, different molecule
Find molecules unlike sitagliptin that keep its formula, logP and polar surface area, in 10,000 calls.
| # | 路线 | AUC top-10 (10,000-call budget) ↑ | 对比基线 |
|---|---|---|---|
| — | 基线 · Best in the PMO paper (Graph GA) | 0.433 | 条形从这里开始 |