Physicochemical significance of ChemDraw and Dragon computed parameters: correlation studies in the sets with aliphatic and aromatic substituents

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-01-18 DOI:10.1007/s10910-023-01558-5

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Abstract

Quantitative Structure Activity Relationship (QSAR) requires the use of chemical descriptors which are either empirical or non-empirical. Although the ease of computation of computationally derived parameters such as given by ChemDraw software like CAA, CMA, CSEV and Dragon parameters like Au, Nc, Vs, TIC3, ATS2p etc. are easier to be used in the QSAR studies, but they still lack the biological interpretation as no prior knowledge of their physicochemical significance and their interrelationship is available. Therefore, the QSAR models developed using such parameters may be useful only in prediction of activity but are meaningless in terms of understanding the mode of action of the bioactive molecules. Thus, to fulfil this knowledge gap, and in continuation of our earlier work on physicochemical significance of topological parameters this study has been attempted to understand the empiricism of such computationally derived parameters in terms of their physicochemical significance. Here, we report that most of the ChemDraw and Dragon computed parameters are also best correlated with MR similar to topological parameters.

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ChemDraw 和 Dragon 计算参数的物理化学意义：脂肪族和芳香族取代基组的相关研究

摘要定量结构与活性关系（QSAR）需要使用经验或非经验的化学描述符。虽然计算得出的参数（如 ChemDraw 软件给出的 CAA、CMA、CSEV 等）和龙参数（如 Au、Nc、Vs、TIC3、ATS2p 等）易于用于 QSAR 研究，但由于事先不了解这些参数的物理化学意义及其相互关系，因此仍然缺乏生物学解释。因此，使用这些参数建立的 QSAR 模型可能只对预测活性有用，但对了解生物活性分子的作用模式却毫无意义。因此，为了填补这一知识空白，并延续我们早期关于拓扑参数理化意义的工作，本研究尝试从理化意义的角度来理解这些通过计算得出的参数的经验性。在此，我们报告说，ChemDraw 和 Dragon 计算得出的大多数参数与拓扑参数类似，也与磁共振具有最佳相关性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.