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首页> 外文期刊>Journal of Chemometrics >Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as sigma(1) receptor ligands
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Optimal graph-based and Simplified Molecular Input Line Entry System-based descriptors for quantitative structure-activity relationship analysis of arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines as sigma(1) receptor ligands

机译：基于最佳图和简化分子输入线输入系统的描述符，用于定量分析作为σ（1）受体配体的芳基烷基氨基醇，芳基烯基胺和芳基烷基胺的结构-活性关系

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摘要

In this investigation, an optimal description of the structure-activity relationship was done for 59 sigma(1) receptor ligands including arylalkylaminoalcohols, arylalkenylamines, and arylalkylamines (denoted as RC-33 analogs in this manuscript). We used optimal graph-based (GBD) and Simplified Molecular Input Line Entry System (SMILES)-based (SBD) descriptors as molecular characteristics of the structures to explain the differences in sigma(1) receptor affinity between the ligands. The best graph-based descriptor model (named HFG-EC0 in the manuscript) included hydrogen-filled molecular graphs using the extended connectivity of zero order (EC0). This model has an average correlation coefficient value for external test set of 0.786 with a better statistics when comparing with the best SBD model. The best SBD model (named SSSk in the manuscript) includes only three SMILES elements SSSk and has an average correlation coefficient value for external test set of 0.726. These models identified the molecular features that contribute to a high sigma(1) receptor ligand affinity. Copyright (c) 2014 John Wiley & Sons, Ltd.
机译：在这项研究中，对59个sigma（1）受体配体（包括芳基烷基氨基醇，芳基烯基胺和芳基烷基胺）（在本文中称为RC-33类似物）进行了结构活性关系的最佳描述。我们使用基于最佳图的（GBD）和基于简化分子输入线输入系统（SMILES）的（SBD）描述符作为结构的分子特征，以解释配体之间sigma（1）受体亲和力的差异。最好的基于图的描述符模型（在手稿中命名为HFG-EC0）包括使用零级扩展连接（EC0）的氢填充分子图。与最佳SBD模型相比，该模型的外部测试集的平均相关系数值为0.786，具有更好的统计信息。最好的SBD模型（在手稿中命名为SSSk）仅包含三个SMILES元素SSSk，并且外部测试集的平均相关系数值为0.726。这些模型确定了有助于高sigma（1）受体配体亲和力的分子特征。版权所有（c）2014 John Wiley＆Sons，Ltd.

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