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TopU-LBVS: A Realistic Multi Target Benchmark for Ligand Based Virtual Screening
Ligand-based virtual screening (LBVS) is a practical first-pass tool in early-stage drug discovery, but existing benchmarks can overestimate performance through random negatives, easy decoys, limited target coverage, and non-standardized evaluation protocols. We introduce TopU-LBVS, a multi-target benchmark for LBVS under hard-negative screening conditions. Starting from curated ChEMBL~35 bioactivity data, TopU-LBVS covers 93 protein targets across 7 protein classes and constructs target-specific screening libraries with property-matched, structurally similar decoys at a fixed 1:40 active-to-d
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Evidence & attribution
- arXiv · AI, language, vision and robotics · 2026-09-24T12:56:57.000Z
First collected: 2026-09-25T06:12:46.948Z. This is not the publication date.