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-decoy ratio. Libraries contain roughly 400 to 10,000 compounds and are designed to reduce simple p...
| Authors | Surbhi Kumar, Yuhe Zhou, Varun Shiralkar et al. |
|---|---|
| Primary category | cs.LG |
| Published | 24 September 2026 |
| Last updated at source | 24 September 2026 |
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