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以蛋白质晶体结构数据库PDB中FX-fexaramine复合物(PDB代码:1OSH)三维结构为研究对象,采用Ligandfit作为采样工具,筛选到中草药中12个可能与FXR相互作用强的的配体。并比较了11种结合自由能评价函数(Ligscorel、Lig- score2、D-Score、-PLP1、-PLP2、Jain、-PMF、Ludil、Ludi2、Ludi3,以及共同评价函数)在该研究体系中的预测能力。结果表明将评价函数中的-PLP1和-PLP1这2种评价函数的预测能力最好。
Taking the three-dimensional structure of FX-fexaramine complex (PDB code: 1OSH) in the protein crystal structure database PDB as the research object, using Ligandfit as the sampling tool, 12 ligands that may interact with FXR in Chinese herbal medicine were screened. Comparing the prediction of the 11 binding free energy evaluation functions (Ligscorel, Lig-score2, D-Score, -PLP1, -PLP2, Jain, -PMF, Ludil, Ludi2, Ludi3, and joint evaluation function) in this research system ability. The results show that the evaluation functions of the two evaluation functions -PLP1 and -PLP1 have the best predictive power.