SPADE: Faster Drug Discovery by Learning from Sparse Data
Drug discovery seeks molecules (ligands) that bind strongly and selectively to a target protein. However, fewer than 5% of candidate ligands pass the bar for even the early stages of drug discovery. Furthermore, we want methods that work for novel proteins for which we have no prior data. Starting from scratch, we have to iteratively select and test candidate ligands such that we find enough ligands of the desired quality in as few tests as possible. Our proposed algorithm, named SPADE, introduces a novel approach to ligand selection that requires only 40 tests on average to find 10 high-quality ligands. In one-vs-one comparisons, SPADE outperforms deep learning and Bayesian optimization ...
| Authors | Rahul Nandakumar, Ben Fauber, Deepayan Chakrabarti |
|---|---|
| Primary category | cs.LG |
| Published | 6 May 2026 |
| Last updated at source | 6 May 2026 |
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