• Title/Summary/Keyword: chemical binding

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Validation on the molecular docking efficiency of lipocalin family of proteins

  • Sokalingam, Sriram;Munussami, Ganapathiraman;Kim, Jung-Rae;Lee, Sun-Gu
    • Journal of Industrial and Engineering Chemistry
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    • v.67
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    • pp.293-300
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    • 2018

  • Lipocalins are diverse group of small extracellular proteins found in various organisms. In this study, members of 10 non-homologous lipocalin-ligand crystal complex structures were remodeled using rigid and flexible ligand modes to validate the prediction efficiency of molecular docking simulation. The modeled ligand conformations indicated a high prediction accuracy in rigid ligand mode using cluster based analysis for most cases whereas the flexible ligand mode required further considerations such as ligand binding energy and RMSD for some cases. This in silico study is expected to serve as a platform in the screening of novel ligands against lipocalin family of proteins.

  • https://doi.org/10.1016/j.jiec.2018.06.041 인용 KSCI