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Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations

Gabriele Macari1, Daniele Toti2, Carlo Del Moro3

  • 1Department of Sciences, Roma Tre University, 00146 Rome, Italy. gabriele.macari@uniroma3.it.

International Journal of Molecular Sciences
|May 24, 2019
PubMed
Summary

This study introduces a novel scoring method for molecular docking by analyzing contact frequencies between small-molecule fragments and protein residues. This simple approach shows promising results comparable to complex scoring functions.

Keywords:
fragment-based contact statisticsmolecular dockingscoring functions

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