Adapting Boltz-2 with limited experimental activity data improves early enrichment in virtual screening
Virtual screening aims to prioritize active compounds from large chemical libraries within a limited experimental budget. When applying Boltz-2 to virtual screening, a key challenge is how to use limited experimental data from the target assay to improve the prioritization of active compounds. We investigated whether fine-tuning the Boltz-2 affinity heads with a small number of binary activity labels could improve early enrichment of active compounds in hit discovery. We compared fine-tuning with 40-300 labels in a retrospective evaluation on eight MF-PCBA targets. With 300 activity measurements, fine-tuning increased the number of actives in the top 1% by a geometric mean of 1.77-fold ac...
| Authors | Kairi Furui, Masahito Ohue |
|---|---|
| Primary category | q-bio.BM |
| Published | 21 September 2026 |
| Last updated at source | 21 September 2026 |
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