PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization
The Practical Molecular Optimization (PMO) benchmark standardized evaluation in molecular optimization, but it is built on simple property-based oracles that do not capture structure-based drug design. As the field has moved to docking-based objectives, evaluation practice has become unstandardized, and different methods report results on different docking tasks, often without a shared protocol for fair comparison or sample-efficiency constraints. To address this, we introduce Practical Molecular Optimization for Docking (PMO-Dock), a benchmark and protocol for docking-based optimization consisting of 25 tasks covering hit generation, lead optimization, and a new specificity task requirin...
| Authors | Gor Simonyan, Tatevik Abrahamyan, Narek Abelyan et al. |
|---|---|
| Primary category | cs.LG |
| Published | 13 October 2026 |
| Last updated at source | 13 October 2026 |
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