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Adapting Boltz-2 with limited experimental activity data improves early enrichment in virtual screening

arXiv · AI, language, vision and robotics · article · Sep 21, 2026 · UTC

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 measuremen

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