Gálvez J, García-Doménech R
Department de Química Física, Facultad de Farmacia, Universitat de Valencia, 46100 Burjassot-Valencia, Spain.
Curr Comput Aided Drug Des. 2010 Dec;6(4):252-68. doi: 10.2174/1573409911006040252.
The role of molecular topology (MT) in the design and selection of new drugs is discussed. After an overview of the different in silico molecular design current technologies, the QSAR analysis is dealt in detail with particular emphasis in the use of topological indices as molecular descriptors. The results of the application of MT in drug design and discovery are described and finally a possible explanation is given about some of the key reasons explaining it's the extraordinary performance.
本文讨论了分子拓扑学（MT）在新药设计与筛选中的作用。在概述了当前不同的计算机辅助分子设计技术后，详细讨论了定量构效关系（QSAR）分析，特别强调了将拓扑指数用作分子描述符。文中描述了MT在药物设计与发现中的应用结果，最后对其卓越性能的一些关键原因给出了可能的解释。
