X-Ray Structures Of Target-Ligand Complexes Containing Compounds With Assay Interference Potential
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A total of 2755 crystallographic complexes with ligands containing PAINS motifs were extracted from the Protein Data Bank (PDB). These X-ray structures are made available as PDB identifiers together with their crystalized ligands (Component Identifier and Aromatic nonstereo SMILES). For each complex the resolution and R-free values (if available) are provided.
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Zenodo创建时间：
2018-01-10
