A New Class of Molecular Shape Descriptors, 1. Theory and Properties
A New Class of Molecular Shape Descriptors, 1. Theory and Properties
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一类新的分子形状描述符，1.理论与性质
DOI：
10.1021/ci000100o
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
R. Jernigan
中科院分区：
文献类型：
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作者：
M. Mansfield;D. Covell;R. Jernigan
积分V（n1，n2，n3）=积分dr x（n）1 y（n）2 z（n）3，其中积分dr表示在诸如分子的物体的体积上的积分，其中x、y和z是物体内部中的点相对于任意参考系的笛卡尔坐标，并且其中n1、n2和n3是大于或等于零的整数，构成了物体体积分布的矩。考虑所有这些量，其中0 <或= n1 + n2 + n3 <或= 6给出了一组84个独立的数字，这些数字表征了身体的形状，并构成了一组非常有用的形状描述符。它们还携带关于物体的绝对方向和位置的信息，并且由于它们在旋转和平移下的行为可以快速计算，它们为两个相似分子的对齐提供了快速，鲁棒的算法，以及它们相似性的定性测量。本文报告了性能的对齐算法的学习集约80种不同的形状。该算法针对一组已被筛选为抗癌剂的小药物样化合物进行了进一步测试。在这两种情况下，获得了“形状相似”的分子的优异排列。讨论了这些时刻的许多基本性质，例如，它们在参考系的平移和旋转下的行为以及它们的对称性。
The integrals V (n1, n2, n3) = integral dr x(n)1 y(n)2 z(n)3, where integral dr represents integration over the volume of a body, such as a molecule, where x, y, and z are Cartesian coordinates of a point in the interior of the body relative to an arbitrary reference frame, and where n1, n2, and n3 are integers greater than or equal to zero, constitute moments of the volume distribution of the body. Considering all such quantities for which 0 < or = n1 + n2 + n3 < or = 6 gives a set of 84 independent numbers which characterize the shape of the body and constitute a very useful set of shape descriptors. They also carry information about the absolute orientation and position of the body, and because their behavior under rotations and translations can be calculated quickly, they provide a fast, robust algorithm for the alignment of two similar molecules as well as a qualitative measure of their similarity. This paper reports the performance of the alignment algorithm on a learning set of about 80 different shapes. The algorithm is further tested against a set of small drug-like compounds that have been screened as anticancer agents. In both cases, excellent alignments of "shape-similar" molecules are obtained. Discussions are provided on many basic properties of these moments, e.g., their behavior under translations and rotations of the reference frame and their symmetry properties.