PDBBind
Introduced by Zhihai Liu et al. in PDB-wide collection of binding data: current status of the PDBbind database
The PDBBind database provides a comprehensive collection of structures of protein-ligand complexes and their binding affinity data. The original experimental data in Protein Data Bank (PDB) are selected to PDBBind database based on certain quality requirements and curated for applications.
Source: Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screeningBenchmarks
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PDBbind
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Ensemble locally constant networks
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Papers
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