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Updated: Oct 6, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction
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Simplified quality assessment for small-molecule ligands in the Protein Data Bank

Chenghua Shao1, John D Westbrook1, Changpeng Lu2

  • 1Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), Rutgers, The State University of New Jersey, Piscataway, NJ 08854, USA; Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, 174 Frelinghuysen Road, Piscataway, NJ 08854, USA.

Structure (London, England : 1993)
|January 13, 2022
PubMed

Keywords:
PDBProtein Data BankRCSB PDBcomposite ranking scoreligand quality indicatorligand structureligand structure qualitymultivariate analysisprincipal component analysissmall-molecule ligand

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