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两种基于 MIF 的工具(Volsurf+ 和 Pentacle)在二元 QSAR 中的应用:以与 palinurin 相关的非 ATP 竞争性糖原合酶激酶 3β(GSK-3β)抑制剂数据集为例。

An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.

机构信息

CASSMedChem Laboratory, DSTF at the Centre for Innovation, Università di Torino, Via Quarello 11, 10135 Torino, Italy.

出版信息

Eur J Med Chem. 2011 Mar;46(3):860-9. doi: 10.1016/j.ejmech.2010.12.024. Epub 2011 Jan 9.

Abstract

VolSurf+ and GRIND descriptors extract the information present in MIFs calculated by GRID: the first are simpler to interpret and generally applied to ADME-Tox topics, whereas the latter are more sophisticated and thus more suited for pharmacodynamics events. Here we present a study which compares binary QSAR models obtained with VolSurf+ descriptors and GRIND for a data set of non-ATP competitive GSK-3β inhibitors chemically related to palinurin for which the biological activity is expressed in binary format. Results suggest not only that the simpler Volsurf+ descriptors are good enough to predict and chemically interpret the investigated phenomenon but also a bioactive conformation of palinurin which may guide future design of ATP non-competitive GSK-3 inhibitors.

摘要

VolSurf+ 和 GRIND 描述符提取由 GRID 计算的 MIFs 中的信息:前者更易于解释,通常应用于 ADME-Tox 主题,而后者则更为复杂,因此更适合于药效动力学事件。在这里,我们展示了一项研究,该研究比较了使用 VolSurf+描述符和 GRIND 获得的二元 QSAR 模型,这些模型针对与 palinurin 化学相关的非 ATP 竞争性 GSK-3β抑制剂数据集,这些抑制剂的生物学活性以二进制格式表示。结果不仅表明,更简单的 Volsurf+描述符足以预测和化学解释所研究的现象,而且还表明 palinurin 的一种生物活性构象可能指导未来非 ATP 竞争性 GSK-3 抑制剂的设计。

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