Abstract 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.

中文翻译：

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脂质运载蛋白家族蛋白分子对接效率的验证

摘要脂质运载蛋白是在各种生物体中发现的一组不同的小细胞外蛋白。在这项研究中，使用刚性和柔性配体模式对 10 个非同源脂质运载蛋白-配体晶体复合结构的成员进行了重构，以验证分子对接模拟的预测效率。在大多数情况下，建模配体构象表明在刚性配体模式下使用基于聚类的分析具有高预测精度，而灵活配体模式在某些情况下需要进一步考虑，例如配体结合能和 RMSD。该计算机研究有望作为筛选针对脂质运载蛋白家族的新型配体的平台。