LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery
LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery
复制标题
DOI：
10.1021/ci200227u
复制
发表时间：
2011-10-01
影响因子：
5.6
通讯作者：
Swindells, Mark B.
中科院分区：
文献类型：
--
作者：
Laskowski, Roman A.;Swindells, Mark B.
我们描述了一个图形系统，用于从三维坐标自动生成配体-蛋白质相互作用的多个二维图。这些图描绘了配体与蛋白质的主链或侧链元素之间的氢键相互作用模式和疏水接触。该系统能够在相同的方向上绘制相关的配体-蛋白质相互作用集。这有利于流行的研究任务，例如分析与相同蛋白质目标结合的一系列小分子，与同源蛋白质结合的单个配体，或蛋白质和配体都发生变化的完全一般情况。
We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand-protein interactions. This facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.