Eccentric distance sum: A novel graph invariant for predicting biological and physical properties
Eccentric distance sum: A novel graph invariant for predicting biological and physical properties
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DOI：
10.1016/s0022-247x(02)00373-6
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发表时间：
2002-11-01
影响因子：
1.3
通讯作者：
Madan, AK
中科院分区：
文献类型：
--
作者：
Gupta, S;Singh, M;Madan, AK
偏心距离和是一种新的图不变量，在结构活性/性质关系中具有巨大的潜力，在本研究中已被概念化。该图不变量显示出较高的区分能力，相对于生物活性和物理性质。研究了二氢芝麻素抗HIV活性的偏心距和构效关系。计算了数据集中各类似物的偏心距和值，并确定了活动范围。随后，将生物活性分配给数据集中的每个类似物，然后将其与报告的二氢芝麻素类似物的抗HIV活性进行比较。令人惊讶的是，发现预测的准确性在抗HIV活性方面超过88%。另一方面，调查有关的定量结构性质的关系的新的图形不变的各种物理性质的不同性质，为数据集组成的伯胺，仲胺和醇显示的相关百分比范围从93%到99%。用离心距离和法进行结构-活性和定量结构-性质研究的总体结果优于用Wiener指数法得到的相应值。(C)2002 Elsevier Science（美国）。All rights reserved.
Eccentric distance sum-a novel graph invariant with vast potential in structure activity/property relationships has been conceptualized in the present study. This graph invariant displayed high discriminating power with respect to both biological activity and physical properties. The structure activity relationship of eccentric distance sum was investigated with regard to anti-HIV activity of dihydroseselins. The values of eccentric distance sum of each analogue in the data set were computed and active range identified. Subsequently, biological activity was assigned to each analogue in the data set, which was then compared with the reported anti-HIV activity of dihydroseselin analogues. Surprisingly the accuracy of prediction was found to be more than 88% with regard to anti-HIV activity. On the other hand, investigations pertaining to quantitative structure property relationship of the novel graph invariant with regard to various physical properties of diverse nature, for data sets consisting of primary amines, secondary amines and alcohols revealed correlation percentages ranging from 93% to 99%. The over all results with regard to structure-activity and quantitative structure-property studies using eccentric distance sum were better than the corresponding values obtained using Wiener's index. (C) 2002 Elsevier Science (USA). All rights reserved.