Molecular Design and QSARs/QSPRs with Molecular Descriptors Family
Molecular Design and QSARs/QSPRs with Molecular Descriptors Family
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DOI：
10.2174/1573409911309020005
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发表时间：
2013-06-01
影响因子：
1.7
通讯作者：
Diudea, Mircea V.
中科院分区：
文献类型：
--
作者：
Bolboaca, Sorana D.;Jaentschi, Lorentz;Diudea, Mircea V.
本论文的目的是介绍分子描述符家族（Molecular Descriptors family，简称ESTs）作为分子建模的综合工具的方法学及其作为多变量QSAR/QSPR建模工具的能力。提出了一种从化合物的拓扑和几何表示中提取有用信息的算法，并将该算法集成到化合物的拓扑和几何表示中。采用了化学计量学方法，软件可在网上查阅（http：//l.academicdirect.org/Chemistry/SARS/MDF_SARS/）。这个集成工具的开发是为了最大限度地提高性能，功能，效率和便携性。该方法能够提供可靠和有效的多元线性回归模型。此外，在许多情况下，在相关系数（在5%的显著性水平下统计学显著的Steiger's Z检验）和/或在信息标准和Kubinyi函数的值方面，该模型优于文献中发表的结果。作为研究和表征活性化合物的化学结构和活性/性质之间定量关系的平台，开发和实施的生物活性分析方法用于50多个研究案例。在几乎所有的情况下，该方法允许获得的QSAR/QSPR模型的结构-活性和结构-性质关系的解释能力提高。应用于几何和拓扑描述符的计算的算法（用于分子的物理化学或生物学特性建模）和用于搜索可靠和有效的多元线性回归模型的算法一定会丰富低成本低时间的药物设计工具的池。
The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and integrated to calculate MDF members. The MDF methodology was implemented and the software is available online (http://l.academicdirect.org/Chemistry/SARs/MDF_SARs/). This integrative tool was developed in order to maximize performance, functionality, efficiency and portability. The MDF methodology is able to provide reliable and valid multiple linear regression models. Furthermore, in many cases, the MDF models were better than the published results in the literature in terms of correlation coefficients (statistically significant Steiger's Z test at a significance level of 5%) and/or in terms of values of information criteria and Kubinyi function. The MDF methodology developed and implemented as a platform for investigating and characterizing quantitative relationships between the chemical structure and the activity/property of active compounds was used on more than 50 study cases. In almost all cases, the methodology allowed obtaining of QSAR/QSPR models improved in explanatory power of structure-activity and structure-property relationships. The algorithms applied in the computation of geometric and topological descriptors (useful in modeling physicochemical or biological properties of molecules) and those used in searching for reliable and valid multiple linear regression models certain enrich the pool of low-cost low-time drug design tools.