Validation on the molecular docking efficiency of lipocalin family of proteins

[Display omitted] 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 d...

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Bibliographic Details
Published in:Journal of industrial and engineering chemistry (Seoul, Korea) 2018, 67(0), , pp.293-300
Main Authors: Sokalingam, Sriram, Munussami, Ganapathiraman, Kim, Jung-Rae, Lee, Sun-Gu
Format: Article
Language:English
Subjects:
Ligand-binding
Lipocalins
Molecular docking simulation
Protein engineering
화학공학
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Summary:[Display omitted] 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.
ISSN:1226-086X
1876-794X
DOI:10.1016/j.jiec.2018.06.041