Supporting data for: Evaluating BioEmu-Generated Kinase Ensembles Reveals Structure Selection as the Virtual Screening Bottleneck
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Supporting data for "Evaluating BioEmu-Generated Kinase Ensembles Reveals Structure Selection as the Virtual Screening Bottleneck" (JCIM, ci-2026-016773). Includes BioEmu-generated kinase ensembles (PDB), AutoDock-GPU grid parameter files, preprocessed receptors, and docking score tables. DUD-E ligand files and raw docking poses are not included but are regeneratable using the pipelines at https://github.com/jaeohshin/kinase_ensemble and https://github.com/jaeohshin/autodock-gpu-pipeline.
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Zenodo创建时间：
2026-05-26
