Galvez Jorge, Villar Vincent M, Galvez-Llompart Maria, Amigó José M
Molecular Connectivity and Drug Design Unit, University of Valencia, Spain.
Comb Chem High Throughput Screen. 2011 May;14(4):279-83. doi: 10.2174/138620711795222464.
Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between physicochemical properties and molecular connectivity.
分子拓扑学可被视为图论的一种应用，其中分子结构通过一组称为拓扑指数的图论描述符来表征。分子拓扑学已在许多不同领域得到应用，尤其是在生物学、化学和药理学领域。第一个拓扑指数是由H. 维纳于1947年引入的[1]。尽管其最初的应用是预测烷烃的沸点，但从那时起，维纳指数已显示出远超于此的预测能力。除了维纳指数，在本文中我们将重点关注一些开创性的拓扑指数，以说明物理化学性质与分子连通性之间的联系。
