Gálvez Jorge, Gálvez-Llompart María, García-Domenech Ramón
Molecular Connectivity and Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia Avd, V.A. Estellés, s/n 46100-Burjassot, Valencia, Spain.
Curr Comput Aided Drug Des. 2012 Sep;8(3):196-223. doi: 10.2174/157340912801619094.
In this review it is dealt the use of molecular topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
本综述探讨了分子拓扑学（MT）在新药筛选和设计中的应用。在介绍了用于药物设计的实际方法之后，定义了MT的基本概念，包括拓扑指数计算的示例，拓扑指数是分子结构的数值描述符。目的是让潜在的学生熟悉这种计算方法，并使他们能够直接理解该主题。最后，详细阐述了该领域取得的成果，以便读者能够了解这种方法的巨大价值。
