NEW MOLECULAR DESCRIPTORS FOR 2D AND 3D STRUCTURES - THEORY
NEW MOLECULAR DESCRIPTORS FOR 2D AND 3D STRUCTURES - THEORY
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DOI：
10.1002/cem.1180080405
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发表时间：
1994-07-01
影响因子：
2.4
通讯作者：
LASAGNI, M
中科院分区：
文献类型：
--
作者：
TODESCHINI, R;LASAGNI, M
定义了新的理论分子指数。它们包含关于整个分子结构的信息，包括大小、形状、对称性和原子分布。这些指数是以简单的方式从不同加权方案内的分子的（x，y，z）坐标计算的，并且代表了在单一概念框架中描述分子、分子片段、大分子和分子构象的非常通用的方法。它们的可解释性是相当明显的，并且由与用于其计算的算法相同的数学性质定义。关于总表面积、多氯二苯并对二恶英和多氯二苯并呋喃的毒性以及催化反应的反应速率的实例表明，这些指数具有很高的建模能力。
New theoretical molecular indices are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from the (x,y,z) co-ordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules, molecular fragments, macromolecules and molecular conformations in a unitary conceptual framework. Their interpretability is quite evident and is defined by the same mathematical properties as the algorithm used for their calculation. Examples on the total surface area, toxicity of PCDD and PCDF and reaction rate of catalysed reactions show a high modelling power of these indices.